[3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate

C13H13ClN4O3S — CID 88513092

IUPAC[3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate
SMILESCNC(=O)OSNc1ccc(C)c(Oc2ncc(Cl)cn2)c1
InChIInChI=1S/C13H13ClN4O3S/c1-8-3-4-10(18-22-21-13(19)15-2)5-11(8)20-12-16-6-9(14)7-17-12/h3-7,18H,1-2H3,(H,15,19)
InChIKeyJNFHWFZRYVEZJM-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.56
Rot. Bonds5

About [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate

[3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate (PubChem CID 88513092) has the molecular formula C13H13ClN4O3S and a molecular weight of 340.79 g/mol. Its IUPAC name is [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate.

Molecular Properties

Compound Name[3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate
PubChem CID88513092
Molecular FormulaC13H13ClN4O3S
Molecular Weight340.79 g/mol
Exact Mass340.04
IUPAC Name[3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate
SMILESCNC(=O)OSNc1ccc(C)c(Oc2ncc(Cl)cn2)c1
InChIInChI=1S/C13H13ClN4O3S/c1-8-3-4-10(18-22-21-13(19)15-2)5-11(8)20-12-16-6-9(14)7-17-12/h3-7,18H,1-2H3,(H,15,19)
InChIKeyJNFHWFZRYVEZJM-UHFFFAOYSA-N
XLogP3.56
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]butanamide
CID 11722658
N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]heptanamide
CID 10043319
2-(5-chloro-2-methylphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181646
2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-5-chloropyrimidine
CID 133476901
3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid
CID 113432161
2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141267
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide
CID 168937870
[2-methyl-5-(pentan-3-ylamino)phenyl] N-methylcarbamate
CID 23622010
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(diethylamino)benzamide
CID 19900376
5-chloro-2-(5-chloropyrimidin-2-yl)oxypyrimidine
CID 168863078
4-(5-hydrazinyl-2-methylphenoxy)-N-methylpyridine-2-carboxamide
CID 86069287
N-(5-chloro-2-pyridinyl)-3-methoxy-4-methylbenzamide
CID 47122719

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate?
The IUPAC name of [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate (CID 88513092) is [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate.
What is the SMILES notation for [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate?
The canonical SMILES for [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate is CNC(=O)OSNc1ccc(C)c(Oc2ncc(Cl)cn2)c1.
What is the InChIKey of [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate?
The InChIKey is JNFHWFZRYVEZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S/c1-8-3-4-10(18-22-21-13(19)15-2)5-11(8)20-12-16-6-9(14)7-17-12/h3-7,18H,1-2H3,(H,15,19).
What are the key properties of [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate?
[3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate has a molecular weight of 340.79 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate is sourced from PubChem (CID 88513092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).