1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea

C18H21ClN4O2S — CID 175641897

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea
SMILESCOc1ccc(NC(=O)NC2CCC(Sc3ncccn3)CC2)cc1Cl
InChIInChI=1S/C18H21ClN4O2S/c1-25-16-8-5-13(11-15(16)19)23-17(24)22-12-3-6-14(7-4-12)26-18-20-9-2-10-21-18/h2,5,8-12,14H,3-4,6-7H2,1H3,(H2,22,23,24)
InChIKeyKXRMPUSZUWIMIN-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.36
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea

1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea (PubChem CID 175641897) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea
PubChem CID175641897
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea
SMILESCOc1ccc(NC(=O)NC2CCC(Sc3ncccn3)CC2)cc1Cl
InChIInChI=1S/C18H21ClN4O2S/c1-25-16-8-5-13(11-15(16)19)23-17(24)22-12-3-6-14(7-4-12)26-18-20-9-2-10-21-18/h2,5,8-12,14H,3-4,6-7H2,1H3,(H2,22,23,24)
InChIKeyKXRMPUSZUWIMIN-UHFFFAOYSA-N
XLogP4.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-4-methoxyphenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043380
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
1-(3,4-dichlorophenyl)-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 90633471
1-N-(3-chloro-4-methoxyphenyl)-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050788
N'-(3-chloro-4-methoxyphenyl)-N-cycloheptylpropanediamide
CID 108951592
1-N-(3-chloro-4-methoxyphenyl)-2-N-cyclopropylcyclopropane-1,2-dicarboxamide
CID 109130939
N'-(3-chloro-4-methoxyphenyl)-N-cyclohexylpropanediamide
CID 108942612
4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077420
1-cyclobutyl-3-(4-methoxy-3-methylphenyl)urea
CID 115617939
1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea
CID 99841207
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
2-(3-chloro-4-methoxyanilino)-N-(cyclopropylcarbamoyl)propanamide
CID 51281599

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea (CID 175641897) is 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea is COc1ccc(NC(=O)NC2CCC(Sc3ncccn3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea?
The InChIKey is KXRMPUSZUWIMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-25-16-8-5-13(11-15(16)19)23-17(24)22-12-3-6-14(7-4-12)26-18-20-9-2-10-21-18/h2,5,8-12,14H,3-4,6-7H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea?
1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea has a molecular weight of 392.91 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea is sourced from PubChem (CID 175641897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).