4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine

C60H78N16O5 — CID 157294728

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)Nc1nccc(Nc2ccc(O)cc2)n1.COc1cccc(Nc2ccnc(NC(C)(C)C)n2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(O)c1
InChIInChI=1S/C16H20N4O2.2C15H20N4O.C14H18N4O/c1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-5-6-12-13(7-11)22-9-21-12;1-10-9-16-14(19-15(2,3)4)18-13(10)17-11-6-5-7-12(20)8-11;1-15(2,3)19-14-16-9-8-13(18-14)17-11-6-5-7-12(10-11)20-4;1-14(2,3)18-13-15-9-8-12(17-13)16-10-4-6-11(19)7-5-10/h5-8H,9H2,1-4H3,(H2,17,18,19,20);5-9,20H,1-4H3,(H2,16,17,18,19);5-10H,1-4H3,(H2,16,17,18,19);4-9,19H,1-3H3,(H2,15,16,17,18)
InChIKeyBBFGNTIJTYYSOW-UHFFFAOYSA-N
MW1103.39 g/mol
LogP13.49
Rot. Bonds13

About 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 157294728) has the molecular formula C60H78N16O5 and a molecular weight of 1103.39 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID157294728
Molecular FormulaC60H78N16O5
Molecular Weight1103.39 g/mol
Exact Mass1102.63
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)Nc1nccc(Nc2ccc(O)cc2)n1.COc1cccc(Nc2ccnc(NC(C)(C)C)n2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(O)c1
InChIInChI=1S/C16H20N4O2.2C15H20N4O.C14H18N4O/c1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-5-6-12-13(7-11)22-9-21-12;1-10-9-16-14(19-15(2,3)4)18-13(10)17-11-6-5-7-12(20)8-11;1-15(2,3)19-14-16-9-8-13(18-14)17-11-6-5-7-12(10-11)20-4;1-14(2,3)18-13-15-9-8-12(17-13)16-10-4-6-11(19)7-5-10/h5-8H,9H2,1-4H3,(H2,17,18,19,20);5-9,20H,1-4H3,(H2,16,17,18,19);5-10H,1-4H3,(H2,16,17,18,19);4-9,19H,1-3H3,(H2,15,16,17,18)
InChIKeyBBFGNTIJTYYSOW-UHFFFAOYSA-N
XLogP13.49
TPSA267.51 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.39
LogP ≤ 513.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

US10266549, Example 139*
CID 118905626
US10266549, Example 144*
CID 118905668
US10266549, Example 124c
CID 118905862
N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 52940621
2-[[4-(1,3-Benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol
CID 52944211
N-(benzo[d][1,3]dioxol-5-yl)-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11186576
US10266549, Example 149*
CID 118908041
6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine
CID 117084900
N-(1,3-benzodioxol-5-yl)-2-pyridin-3-ylquinazolin-4-amine
CID 2571786
4-(3,4-Methylenedioxyanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 9968831
4-(3,4-Methylenedioxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10155412
5-N-(1,3-benzodioxol-5-yl)-2-N-[(4-fluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,5-diamine
CID 46220624

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine (CID 157294728) is 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine is CC(C)(C)Nc1nccc(Nc2ccc(O)cc2)n1.COc1cccc(Nc2ccnc(NC(C)(C)C)n2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(O)c1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is BBFGNTIJTYYSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.2C15H20N4O.C14H18N4O/c1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-5-6-12-13(7-11)22-9-21-12;1-10-9-16-14(19-15(2,3)4)18-13(10)17-11-6-5-7-12(20)8-11;1-15(2,3)19-14-16-9-8-13(18-14)17-11-6-5-7-12(10-11)20-4;1-14(2,3)18-13-15-9-8-12(17-13)16-10-4-6-11(19)7-5-10/h5-8H,9H2,1-4H3,(H2,17,18,19,20);5-9,20H,1-4H3,(H2,16,17,18,19);5-10H,1-4H3,(H2,16,17,18,19);4-9,19H,1-3H3,(H2,15,16,17,18).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 1103.39 g/mol, XLogP of 13.49, 13 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol;4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157294728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).