4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C64H79F7N16O3 — CID 162255960

IUPAC4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(C(F)(F)F)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2
InChIInChI=1S/2C16H19F3N4.C16H21FN4O.C16H20N4O2/c1-10-9-20-14(23-15(2,3)4)22-13(10)21-12-7-5-11(6-8-12)16(17,18)19;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/h2*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)
InChIKeyZYPFBENPPJHGNW-UHFFFAOYSA-N
MW1253.43 g/mol
LogP16.87
Rot. Bonds13

About 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 162255960) has the molecular formula C64H79F7N16O3 and a molecular weight of 1253.43 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(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;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID162255960
Molecular FormulaC64H79F7N16O3
Molecular Weight1253.43 g/mol
Exact Mass1252.64
IUPAC Name4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(C(F)(F)F)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2
InChIInChI=1S/2C16H19F3N4.C16H21FN4O.C16H20N4O2/c1-10-9-20-14(23-15(2,3)4)22-13(10)21-12-7-5-11(6-8-12)16(17,18)19;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/h2*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)
InChIKeyZYPFBENPPJHGNW-UHFFFAOYSA-N
XLogP16.87
TPSA227.05 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.43
LogP ≤ 516.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10266549, Example 141b
CID 118908152
US10266549, Example 146*
CID 118908051
US10266549, Example 141a
CID 118908153
4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112905579
4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 117091324
4-(2-(2,2-Difluorobenzo[D][1,3]dioxol-5-ylamino)pyridin-3-YL)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine
CID 66610918
[3-[[4-[(5-Fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol
CID 66931102
4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 66931193
3-[[4-[(5-Fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66931271
2-[4-[[4-[(5-Fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol
CID 66931563
1-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]pyridin-2-yl]isoquinoline-1,5-diamine
CID 68151449
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180614

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;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(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;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 162255960) is 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(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;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(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;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(C(F)(F)F)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2.
What is the InChIKey of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZYPFBENPPJHGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19F3N4.C16H21FN4O.C16H20N4O2/c1-10-9-20-14(23-15(2,3)4)22-13(10)21-12-7-5-11(6-8-12)16(17,18)19;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/h2*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).
What are the key properties of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-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-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1253.43 g/mol, XLogP of 16.87, 13 rotatable bonds, 8 hydrogen bond donors, and 19 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;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162255960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).