4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one

C21H18N4OS2 — CID 135894943

IUPAC4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(Nc3nc(-c4ccccc4)cs3)n2)cc1
InChIInChI=1S/C21H18N4OS2/c1-14-7-9-17(10-8-14)27-12-16-11-19(26)24-20(22-16)25-21-23-18(13-28-21)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H2,22,23,24,25,26)
InChIKeyYYBYSFLPJIVECN-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.24
Rot. Bonds6

About 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one

4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 135894943) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID135894943
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(Nc3nc(-c4ccccc4)cs3)n2)cc1
InChIInChI=1S/C21H18N4OS2/c1-14-7-9-17(10-8-14)27-12-16-11-19(26)24-20(22-16)25-21-23-18(13-28-21)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H2,22,23,24,25,26)
InChIKeyYYBYSFLPJIVECN-UHFFFAOYSA-N
XLogP5.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-phenyl-1,3-thiazol-2-yl)amino]-4-propyl-1H-pyrimidin-6-one
CID 135894942
N-(4-methylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
CID 2255838
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine
CID 135496458
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 135704499
2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135748210
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21013453
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3,1-benzoxazin-4-one
CID 10427069
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 163326085
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 23745934
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 135723303
ethyl 6-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidine-5-carboxylate
CID 139267217
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 21205014

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one (CID 135894943) is 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one is Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(-c4ccccc4)cs3)n2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is YYBYSFLPJIVECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-14-7-9-17(10-8-14)27-12-16-11-19(26)24-20(22-16)25-21-23-18(13-28-21)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one?
4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 406.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135894943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).