(4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid

C14H14ClN3O3S — CID 154963718

IUPAC(4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid
SMILESCOc1ccc(N(Cc2cnc(SC)nc2Cl)C(=O)O)cc1
InChIInChI=1S/C14H14ClN3O3S/c1-21-11-5-3-10(4-6-11)18(14(19)20)8-9-7-16-13(22-2)17-12(9)15/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyUVFFHDQEPCEPQL-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.55
Rot. Bonds5

About (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid

(4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid (PubChem CID 154963718) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid.

Molecular Properties

Compound Name(4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid
PubChem CID154963718
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Name(4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid
SMILESCOc1ccc(N(Cc2cnc(SC)nc2Cl)C(=O)O)cc1
InChIInChI=1S/C14H14ClN3O3S/c1-21-11-5-3-10(4-6-11)18(14(19)20)8-9-7-16-13(22-2)17-12(9)15/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyUVFFHDQEPCEPQL-UHFFFAOYSA-N
XLogP3.55
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea
CID 87956668
(2-bromo-5-chloro-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 143610345
4-chloro-N-(2,5-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 18858718
1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone
CID 164933954
phenyl N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)carbamate
CID 110360643
(4-fluorophenyl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid
CID 138557800
N-[(4-methoxyphenyl)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 165435434
methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 166513371
CID 158001068
CID 158001068
2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethanamine
CID 83852150
2-chloro-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 39442873
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid?
The IUPAC name of (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid (CID 154963718) is (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid.
What is the SMILES notation for (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid?
The canonical SMILES for (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid is COc1ccc(N(Cc2cnc(SC)nc2Cl)C(=O)O)cc1.
What is the InChIKey of (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid?
The InChIKey is UVFFHDQEPCEPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-21-11-5-3-10(4-6-11)18(14(19)20)8-9-7-16-13(22-2)17-12(9)15/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid?
(4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid has a molecular weight of 339.80 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid is sourced from PubChem (CID 154963718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).