4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C24H19N5OS — CID 71292576

IUPAC4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3n2C)NC(=O)N1
InChIInChI=1S/C24H19N5OS/c1-14-21(23-27-18(13-31-23)16-9-7-15(12-25)8-10-16)22(28-24(30)26-14)20-11-17-5-3-4-6-19(17)29(20)2/h3-11,13,22H,1-2H3,(H2,26,28,30)
InChIKeyRHHZFQYMTNDKMQ-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.96
Rot. Bonds3

About 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71292576) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71292576
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3n2C)NC(=O)N1
InChIInChI=1S/C24H19N5OS/c1-14-21(23-27-18(13-31-23)16-9-7-15(12-25)8-10-16)22(28-24(30)26-14)20-11-17-5-3-4-6-19(17)29(20)2/h3-11,13,22H,1-2H3,(H2,26,28,30)
InChIKeyRHHZFQYMTNDKMQ-UHFFFAOYSA-N
XLogP4.96
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-(benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71506813
1-[1-Ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 152546282
4-[2-(3,4-Dimethyl-2-oxo-6-pyridin-4-yl-1,6-dihydropyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 137645109
1-[1-Ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 168271064
1-Benzyl-3-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]urea
CID 168276928
1-Benzyl-3-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]urea
CID 168293132
(2S)-N-(2,5-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168296692
4-[2-[6-methyl-2-oxo-4-(2-quinolyl)-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71506622
4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71506626
4-[2-[6-methyl-2-oxo-4-(4-quinolyl)-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71506815
4-[2-(3,4-Dimethyl-2-oxo-6-pyridin-2-yl-1,6-dihydropyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 137639639
4-[2-(3,4-Dimethyl-2-oxo-6-pyridin-3-yl-1,6-dihydropyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 137653496

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71292576) is 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3n2C)NC(=O)N1.
What is the InChIKey of 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RHHZFQYMTNDKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-14-21(23-27-18(13-31-23)16-9-7-15(12-25)8-10-16)22(28-24(30)26-14)20-11-17-5-3-4-6-19(17)29(20)2/h3-11,13,22H,1-2H3,(H2,26,28,30).
What are the key properties of 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 425.52 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-methyl-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71292576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).