4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C94H118ClF4N25O3S — CID 158715967

IUPAC4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccnc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12
InChIInChI=1S/C17H20N4S.C16H19F3N4.C16H21FN4O.C16H20N4O2.C15H19ClN4.C14H19N5/c1-11-9-18-16(21-17(2,3)4)20-15(11)19-13-10-22-14-8-6-5-7-12(13)14;1-10-9-20-14(23-15(2,3)4)22-13(10)21-12-7-5-6-11(8-12)16(17,18)19;1-10-9-18-15(21-16(2,3)4)20-14(10)19-11-6-7-12(17)13(8-11)22-5;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-6-5-7-12-13(11)22-9-21-12;1-10-9-17-14(20-15(2,3)4)19-13(10)18-12-7-5-6-11(16)8-12;1-10-8-16-13(19-14(2,3)4)18-12(10)17-11-6-5-7-15-9-11/h5-10H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,20,21,22,23);6-9H,1-5H3,(H2,18,19,20,21);5-8H,9H2,1-4H3,(H2,17,18,19,20);5-9H,1-4H3,(H2,17,18,19,20);5-9H,1-4H3,(H2,16,17,18,19)
InChIKeyIJHWBHAYVIDEPI-UHFFFAOYSA-N
MW1789.66 g/mol
LogP24.59
Rot. Bonds19

About 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 158715967) has the molecular formula C94H118ClF4N25O3S and a molecular weight of 1789.66 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID158715967
Molecular FormulaC94H118ClF4N25O3S
Molecular Weight1789.66 g/mol
Exact Mass1787.92
IUPAC Name4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccnc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12
InChIInChI=1S/C17H20N4S.C16H19F3N4.C16H21FN4O.C16H20N4O2.C15H19ClN4.C14H19N5/c1-11-9-18-16(21-17(2,3)4)20-15(11)19-13-10-22-14-8-6-5-7-12(13)14;1-10-9-20-14(23-15(2,3)4)22-13(10)21-12-7-5-6-11(8-12)16(17,18)19;1-10-9-18-15(21-16(2,3)4)20-14(10)19-11-6-7-12(17)13(8-11)22-5;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-6-5-7-12-13(11)22-9-21-12;1-10-9-17-14(20-15(2,3)4)19-13(10)18-12-7-5-6-11(16)8-12;1-10-8-16-13(19-14(2,3)4)18-12(10)17-11-6-5-7-15-9-11/h5-10H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,20,21,22,23);6-9H,1-5H3,(H2,18,19,20,21);5-8H,9H2,1-4H3,(H2,17,18,19,20);5-9H,1-4H3,(H2,17,18,19,20);5-9H,1-4H3,(H2,16,17,18,19)
InChIKeyIJHWBHAYVIDEPI-UHFFFAOYSA-N
XLogP24.59
TPSA339.62 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001789.66
LogP ≤ 524.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 158715967) is 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccnc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12.
What is the InChIKey of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is IJHWBHAYVIDEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.C16H19F3N4.C16H21FN4O.C16H20N4O2.C15H19ClN4.C14H19N5/c1-11-9-18-16(21-17(2,3)4)20-15(11)19-13-10-22-14-8-6-5-7-12(13)14;1-10-9-20-14(23-15(2,3)4)22-13(10)21-12-7-5-6-11(8-12)16(17,18)19;1-10-9-18-15(21-16(2,3)4)20-14(10)19-11-6-7-12(17)13(8-11)22-5;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-6-5-7-12-13(11)22-9-21-12;1-10-9-17-14(20-15(2,3)4)19-13(10)18-12-7-5-6-11(16)8-12;1-10-8-16-13(19-14(2,3)4)18-12(10)17-11-6-5-7-15-9-11/h5-10H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,20,21,22,23);6-9H,1-5H3,(H2,18,19,20,21);5-8H,9H2,1-4H3,(H2,17,18,19,20);5-9H,1-4H3,(H2,17,18,19,20);5-9H,1-4H3,(H2,16,17,18,19).
What are the key properties of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1789.66 g/mol, XLogP of 24.59, 19 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158715967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).