N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide

C19H17ClN4O2S — CID 135700937

IUPACN-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESCc1ccc(CSc2nc(N)c(NC(=O)c3ccc(Cl)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-11-2-4-12(5-3-11)10-27-19-23-16(21)15(18(26)24-19)22-17(25)13-6-8-14(20)9-7-13/h2-9H,10H2,1H3,(H,22,25)(H3,21,23,24,26)
InChIKeyQBVLEVKCBRAZRI-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.86
Rot. Bonds5

About N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide

N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide (PubChem CID 135700937) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
PubChem CID135700937
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESCc1ccc(CSc2nc(N)c(NC(=O)c3ccc(Cl)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-11-2-4-12(5-3-11)10-27-19-23-16(21)15(18(26)24-19)22-17(25)13-6-8-14(20)9-7-13/h2-9H,10H2,1H3,(H,22,25)(H3,21,23,24,26)
InChIKeyQBVLEVKCBRAZRI-UHFFFAOYSA-N
XLogP3.86
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507719
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700725
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700917
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
N-(4-chlorophenyl)-4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]benzamide
CID 135669314
N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705826
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705812
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705810

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide (CID 135700937) is N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide is Cc1ccc(CSc2nc(N)c(NC(=O)c3ccc(Cl)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The InChIKey is QBVLEVKCBRAZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-11-2-4-12(5-3-11)10-27-19-23-16(21)15(18(26)24-19)22-17(25)13-6-8-14(20)9-7-13/h2-9H,10H2,1H3,(H,22,25)(H3,21,23,24,26).
What are the key properties of N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide has a molecular weight of 400.89 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide is sourced from PubChem (CID 135700937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).