2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

C16H17N7O — CID 22541854

IUPAC2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESCOc1ccc(C)cc1Nc1ncnc(N(CC#N)CC#N)c1N
InChIInChI=1S/C16H17N7O/c1-11-3-4-13(24-2)12(9-11)22-15-14(19)16(21-10-20-15)23(7-5-17)8-6-18/h3-4,9-10H,7-8,19H2,1-2H3,(H,20,21,22)
InChIKeyJZIDFDOTMVTURC-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.97
Rot. Bonds6

About 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 22541854) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID22541854
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESCOc1ccc(C)cc1Nc1ncnc(N(CC#N)CC#N)c1N
InChIInChI=1S/C16H17N7O/c1-11-3-4-13(24-2)12(9-11)22-15-14(19)16(21-10-20-15)23(7-5-17)8-6-18/h3-4,9-10H,7-8,19H2,1-2H3,(H,20,21,22)
InChIKeyJZIDFDOTMVTURC-UHFFFAOYSA-N
XLogP1.97
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141292
6-N-(2,3-dimethylphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541866
6-N-(2-methoxy-5-methylphenyl)-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5,6-triamine
CID 22541991
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541918
6-N-(2,4-dichlorophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541920
2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 22544927
2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141284
6-N-(2,4-dimethylphenyl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 19141579
4-N-(2-methoxy-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541980
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
6-N-(2,4-dimethylphenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136733
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 22541854) is 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is COc1ccc(C)cc1Nc1ncnc(N(CC#N)CC#N)c1N.
What is the InChIKey of 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is JZIDFDOTMVTURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-11-3-4-13(24-2)12(9-11)22-15-14(19)16(21-10-20-15)23(7-5-17)8-6-18/h3-4,9-10H,7-8,19H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 323.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 22541854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).