(4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H24ClN3O3S — CID 8652173

IUPAC(4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C18H24ClN3O3S/c1-6-22(7-2)17(23)14-10(3)20-18(26)21-15(14)11-8-12(19)16(25-5)13(9-11)24-4/h8-9,15H,6-7H2,1-5H3,(H2,20,21,26)/t15-/m0/s1
InChIKeyDIIJIDQNMWLPSR-HNNXBMFYSA-N
MW397.93 g/mol
LogP3.02
Rot. Bonds6

About (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 8652173) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID8652173
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name(4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C18H24ClN3O3S/c1-6-22(7-2)17(23)14-10(3)20-18(26)21-15(14)11-8-12(19)16(25-5)13(9-11)24-4/h8-9,15H,6-7H2,1-5H3,(H2,20,21,26)/t15-/m0/s1
InChIKeyDIIJIDQNMWLPSR-HNNXBMFYSA-N
XLogP3.02
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide with MolForge

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Related Compounds

[4-(5-Acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-methoxyphenoxy]acetic acid
CID 2962595
N,N-diethyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 156020833
2-Ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3115015
Cyclohexylmethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854445
2-Propoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917288
Ethyl [4-(5-acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-methoxyphenoxy]acetate
CID 2937930
Ethyl [4-(5-acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-ethoxyphenoxy]acetate
CID 2939958
Methyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2940776
N-benzyl-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2962569
Cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3122679
[4-(5-Acetyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidin-4-yl)-2-chloro-6-ethoxy-phenoxy]-acetic acid
CID 3152729
3-[1-(3-chloro-4,5-dimethoxybenzyl)piperidin-4-yl]-N-cyclopropylpropanamide
CID 23723807

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 8652173) is (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is DIIJIDQNMWLPSR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c1-6-22(7-2)17(23)14-10(3)20-18(26)21-15(14)11-8-12(19)16(25-5)13(9-11)24-4/h8-9,15H,6-7H2,1-5H3,(H2,20,21,26)/t15-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 397.93 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 8652173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).