2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide

C18H22ClN3O3S — CID 136685167

IUPAC2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCCCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C18H22ClN3O3S/c1-4-5-6-12-10-16(23)22-18(21-12)26-11(2)17(24)20-13-7-8-15(25-3)14(19)9-13/h7-11H,4-6H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyISRXLQFYXCJZMS-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.89
Rot. Bonds8

About 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide

2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 136685167) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
PubChem CID136685167
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCCCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C18H22ClN3O3S/c1-4-5-6-12-10-16(23)22-18(21-12)26-11(2)17(24)20-13-7-8-15(25-3)14(19)9-13/h7-11H,4-6H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyISRXLQFYXCJZMS-UHFFFAOYSA-N
XLogP3.89
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684506
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552291
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 136685166
(2S)-N-(3-chlorophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763419
methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780878
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687238
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595009
(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464
methyl 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 136685258
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780566

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The IUPAC name of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide (CID 136685167) is 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The canonical SMILES for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide is CCCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc(OC)c(Cl)c2)n1.
What is the InChIKey of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The InChIKey is ISRXLQFYXCJZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-4-5-6-12-10-16(23)22-18(21-12)26-11(2)17(24)20-13-7-8-15(25-3)14(19)9-13/h7-11H,4-6H2,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 395.91 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 136685167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).