2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile

C12H11N5O — CID 107466532

IUPAC2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1ncncc1N
InChIInChI=1S/C12H11N5O/c1-18-10-4-2-3-8(5-13)11(10)17-12-9(14)6-15-7-16-12/h2-4,6-7H,14H2,1H3,(H,15,16,17)
InChIKeyWMLJJIULKMDYKP-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.68
Rot. Bonds3

About 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile

2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile (PubChem CID 107466532) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile
PubChem CID107466532
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1ncncc1N
InChIInChI=1S/C12H11N5O/c1-18-10-4-2-3-8(5-13)11(10)17-12-9(14)6-15-7-16-12/h2-4,6-7H,14H2,1H3,(H,15,16,17)
InChIKeyWMLJJIULKMDYKP-UHFFFAOYSA-N
XLogP1.68
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107469799
2-[(3-amino-5-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107466443
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107470005
2-(2-aminoanilino)-3-methoxybenzonitrile
CID 107466495
2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
CID 107466454
2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107469806
5-(2-cyano-6-methoxyanilino)pyrazine-2-carboxylic acid
CID 107468716
2-[(4-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466505
2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile
CID 107466512
2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
CID 107466457
2-(2-cyano-6-methoxyanilino)-3-fluoropyridine-4-carboxylic acid
CID 107468706
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile
CID 107468954

Frequently Asked Questions

What is the IUPAC name of 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile (CID 107466532) is 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile is COc1cccc(C#N)c1Nc1ncncc1N.
What is the InChIKey of 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The InChIKey is WMLJJIULKMDYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-18-10-4-2-3-8(5-13)11(10)17-12-9(14)6-15-7-16-12/h2-4,6-7H,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile?
2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 107466532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).