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

C15H17ClN4O3S — CID 135700917

IUPACN-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESCCOCCSc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C15H17ClN4O3S/c1-2-23-7-8-24-15-19-12(17)11(14(22)20-15)18-13(21)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3,(H,18,21)(H3,17,19,20,22)
InChIKeyNCUMBWIYFZGFJP-UHFFFAOYSA-N
MW368.85 g/mol
LogP2.39
Rot. Bonds7

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

N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide (PubChem CID 135700917) has the molecular formula C15H17ClN4O3S and a molecular weight of 368.85 g/mol. Its IUPAC name is N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
PubChem CID135700917
Molecular FormulaC15H17ClN4O3S
Molecular Weight368.85 g/mol
Exact Mass368.07
IUPAC NameN-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESCCOCCSc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C15H17ClN4O3S/c1-2-23-7-8-24-15-19-12(17)11(14(22)20-15)18-13(21)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3,(H,18,21)(H3,17,19,20,22)
InChIKeyNCUMBWIYFZGFJP-UHFFFAOYSA-N
XLogP2.39
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714732
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
methyl (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700947
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932
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-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843
(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
CID 135700963
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide (CID 135700917) is N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide is CCOCCSc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The InChIKey is NCUMBWIYFZGFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3S/c1-2-23-7-8-24-15-19-12(17)11(14(22)20-15)18-13(21)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3,(H,18,21)(H3,17,19,20,22).
What are the key properties of N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide has a molecular weight of 368.85 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide is sourced from PubChem (CID 135700917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).