4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile

C24H23N5O — CID 135423302

IUPAC4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C(C)(C)c1nc(Nc2ccc(C#N)cc2)[nH]c(=O)c1C
InChIInChI=1S/C24H23N5O/c1-14-10-18(13-26)11-15(2)20(14)24(4,5)21-16(3)22(30)29-23(28-21)27-19-8-6-17(12-25)7-9-19/h6-11H,1-5H3,(H2,27,28,29,30)
InChIKeyIAURMSVLRIQLRR-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.51
Rot. Bonds4

About 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile

4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile (PubChem CID 135423302) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile
PubChem CID135423302
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C(C)(C)c1nc(Nc2ccc(C#N)cc2)[nH]c(=O)c1C
InChIInChI=1S/C24H23N5O/c1-14-10-18(13-26)11-15(2)20(14)24(4,5)21-16(3)22(30)29-23(28-21)27-19-8-6-17(12-25)7-9-19/h6-11H,1-5H3,(H2,27,28,29,30)
InChIKeyIAURMSVLRIQLRR-UHFFFAOYSA-N
XLogP4.51
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 91380344
4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile
CID 135519413
4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 59762633
4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 136740955
4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile
CID 71316163
4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80980058
2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one
CID 136773780
4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 127027057
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
CID 94672614
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135476213

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile (CID 135423302) is 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1C(C)(C)c1nc(Nc2ccc(C#N)cc2)[nH]c(=O)c1C.
What is the InChIKey of 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile?
The InChIKey is IAURMSVLRIQLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-14-10-18(13-26)11-15(2)20(14)24(4,5)21-16(3)22(30)29-23(28-21)27-19-8-6-17(12-25)7-9-19/h6-11H,1-5H3,(H2,27,28,29,30).
What are the key properties of 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile?
4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile has a molecular weight of 397.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 135423302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).