3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile

C26H23N5O — CID 175547948

IUPAC3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1cccc(C(C)n2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)c1
InChIInChI=1S/C26H23N5O/c1-16-6-4-7-19(12-16)18(3)31-11-10-20(13-25(31)32)23-14-24(30-26(28)29-23)22-9-5-8-21(15-27)17(22)2/h4-14,18H,1-3H3,(H2,28,29,30)
InChIKeyBACREYZGYUUJKG-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.65
Rot. Bonds4

About 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile

3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile (PubChem CID 175547948) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
PubChem CID175547948
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1cccc(C(C)n2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)c1
InChIInChI=1S/C26H23N5O/c1-16-6-4-7-19(12-16)18(3)31-11-10-20(13-25(31)32)23-14-24(30-26(28)29-23)22-9-5-8-21(15-27)17(22)2/h4-14,18H,1-3H3,(H2,28,29,30)
InChIKeyBACREYZGYUUJKG-UHFFFAOYSA-N
XLogP4.65
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 171485693
4,6-bis(3-methylphenyl)pyrimidin-2-amine
CID 75360131
3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine
CID 160659607
2-methyl-4-[1-[1-(3-methylphenyl)ethyl]pyrazol-3-yl]-1H-pyrimidin-6-one
CID 137295941
methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 156776085
3-(3-cyano-2-methylphenyl)-8-oxo-2-(6-oxo-1-propan-2-yl-3-pyridinyl)-5H-pyrido[2,3-b]pyrazine-7-carbonitrile
CID 154656650
2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile
CID 122656537
3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 168728365
3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 162349396
4-methoxy-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine
CID 122560088
6-(3-chloro-2-methylphenyl)-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 118567911
4-(2,4-dimethoxyphenyl)-6-(3-methylphenyl)pyrimidin-2-amine
CID 75359700

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile (CID 175547948) is 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile is Cc1cccc(C(C)n2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)c1.
What is the InChIKey of 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile?
The InChIKey is BACREYZGYUUJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-16-6-4-7-19(12-16)18(3)31-11-10-20(13-25(31)32)23-14-24(30-26(28)29-23)22-9-5-8-21(15-27)17(22)2/h4-14,18H,1-3H3,(H2,28,29,30).
What are the key properties of 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile?
3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile has a molecular weight of 421.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 175547948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).