methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H15ClN2O4S — CID 887450

IUPACmethyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C14H15ClN2O4S/c1-6-10(13(19)21-3)11(17-14(22)16-6)7-4-8(15)12(18)9(5-7)20-2/h4-5,11,18H,1-3H3,(H2,16,17,22)/t11-/m1/s1
InChIKeyYRQCCWPCASPLGQ-LLVKDONJSA-N
MW342.80 g/mol
LogP2.02
Rot. Bonds3

About methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 887450) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID887450
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Namemethyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C14H15ClN2O4S/c1-6-10(13(19)21-3)11(17-14(22)16-6)7-4-8(15)12(18)9(5-7)20-2/h4-5,11,18H,1-3H3,(H2,16,17,22)/t11-/m1/s1
InChIKeyYRQCCWPCASPLGQ-LLVKDONJSA-N
XLogP2.02
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-((3-(3-Chloro-4-hydroxy-5-methoxybenzyl)thioureido)methyl)-3-(4-tert-butylphenyl)propyl pivalate
CID 44438514
2-Ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3115015
ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2990803
Cyclohexylmethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854445
Ethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2896079
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 887450) is methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YRQCCWPCASPLGQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-6-10(13(19)21-3)11(17-14(22)16-6)7-4-8(15)12(18)9(5-7)20-2/h4-5,11,18H,1-3H3,(H2,16,17,22)/t11-/m1/s1.
What are the key properties of methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 887450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).