N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide

C19H17ClN4O2S — CID 135700932

IUPACN-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESC[C@H](Sc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H17ClN4O2S/c1-11(12-5-3-2-4-6-12)27-19-23-16(21)15(18(26)24-19)22-17(25)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,22,25)(H3,21,23,24,26)/t11-/m0/s1
InChIKeyVGLUQXBXPVTZBY-NSHDSACASA-N
MW400.89 g/mol
LogP4.11
Rot. Bonds5

About N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide

N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide (PubChem CID 135700932) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
PubChem CID135700932
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESC[C@H](Sc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H17ClN4O2S/c1-11(12-5-3-2-4-6-12)27-19-23-16(21)15(18(26)24-19)22-17(25)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,22,25)(H3,21,23,24,26)/t11-/m0/s1
InChIKeyVGLUQXBXPVTZBY-NSHDSACASA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700688
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
methyl (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700947
(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
CID 135700963
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
N-[4-amino-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714725
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700917
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
CID 135700754
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide (CID 135700932) is N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide is C[C@H](Sc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The InChIKey is VGLUQXBXPVTZBY-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-11(12-5-3-2-4-6-12)27-19-23-16(21)15(18(26)24-19)22-17(25)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,22,25)(H3,21,23,24,26)/t11-/m0/s1.
What are the key properties of N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide?
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide has a molecular weight of 400.89 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide is sourced from PubChem (CID 135700932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).