N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

C18H22ClN3O3S — CID 136687238

IUPACN-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc(COC(C)C)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H22ClN3O3S/c1-10(2)25-9-14-8-16(23)22-18(21-14)26-12(4)17(24)20-13-6-5-11(3)15(19)7-13/h5-8,10,12H,9H2,1-4H3,(H,20,24)(H,21,22,23)
InChIKeyNUSNRMCTGBSHHD-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.78
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136687238) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136687238
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc(COC(C)C)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H22ClN3O3S/c1-10(2)25-9-14-8-16(23)22-18(21-14)26-12(4)17(24)20-13-6-5-11(3)15(19)7-13/h5-8,10,12H,9H2,1-4H3,(H,20,24)(H,21,22,23)
InChIKeyNUSNRMCTGBSHHD-UHFFFAOYSA-N
XLogP3.78
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552350
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552349
N-(3-chloro-4-methylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 20999450
methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780878
N-(3,5-dichlorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136684352
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 136685167
methyl 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686097
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135546866
N-(3,4-dimethoxyphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684506
N-(4-ethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136684356

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136687238) is N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is Cc1ccc(NC(=O)C(C)Sc2nc(COC(C)C)cc(=O)[nH]2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is NUSNRMCTGBSHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-10(2)25-9-14-8-16(23)22-18(21-14)26-12(4)17(24)20-13-6-5-11(3)15(19)7-13/h5-8,10,12H,9H2,1-4H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 395.91 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136687238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).