4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile

C13H13N5O — CID 104850224

IUPAC4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ncnc(N)c1C
InChIInChI=1S/C13H13N5O/c1-8-12(15)16-7-17-13(8)18-10-4-3-9(6-14)5-11(10)19-2/h3-5,7H,1-2H3,(H3,15,16,17,18)
InChIKeyAUYDLICYTFNJSU-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.99
Rot. Bonds3

About 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile

4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile (PubChem CID 104850224) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
PubChem CID104850224
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ncnc(N)c1C
InChIInChI=1S/C13H13N5O/c1-8-12(15)16-7-17-13(8)18-10-4-3-9(6-14)5-11(10)19-2/h3-5,7H,1-2H3,(H3,15,16,17,18)
InChIKeyAUYDLICYTFNJSU-UHFFFAOYSA-N
XLogP1.99
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104849787
4-[(2-amino-3-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847940
4-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847934
4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847887
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-(3,4-diaminoanilino)-3-methoxybenzonitrile
CID 106751142
2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80840403
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
CID 104847878

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile (CID 104850224) is 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1Nc1ncnc(N)c1C.
What is the InChIKey of 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The InChIKey is AUYDLICYTFNJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-8-12(15)16-7-17-13(8)18-10-4-3-9(6-14)5-11(10)19-2/h3-5,7H,1-2H3,(H3,15,16,17,18).
What are the key properties of 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile?
4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 104850224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).