1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea

C18H22ClN5O — CID 122356509

IUPAC1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2c(C)nc(N3CCCC3)nc2C)c(Cl)c1
InChIInChI=1S/C18H22ClN5O/c1-11-6-7-15(14(19)10-11)22-18(25)23-16-12(2)20-17(21-13(16)3)24-8-4-5-9-24/h6-7,10H,4-5,8-9H2,1-3H3,(H2,22,23,25)
InChIKeyHQVHYTGLCMIYLM-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.30
Rot. Bonds3

About 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea

1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea (PubChem CID 122356509) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
PubChem CID122356509
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2c(C)nc(N3CCCC3)nc2C)c(Cl)c1
InChIInChI=1S/C18H22ClN5O/c1-11-6-7-15(14(19)10-11)22-18(25)23-16-12(2)20-17(21-13(16)3)24-8-4-5-9-24/h6-7,10H,4-5,8-9H2,1-3H3,(H2,22,23,25)
InChIKeyHQVHYTGLCMIYLM-UHFFFAOYSA-N
XLogP4.30
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71807352
1-(3,4-dimethylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 122356497
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-2,5-dimethylbenzamide
CID 122356474
1-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(2-methoxyphenyl)urea
CID 71807357
1-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(4-methoxyphenyl)urea
CID 122356489
1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)urea
CID 91968666
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-2-(3-methylphenyl)acetamide
CID 122356580
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326340
1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 91968079
1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 122357104
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea (CID 122356509) is 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea is Cc1ccc(NC(=O)Nc2c(C)nc(N3CCCC3)nc2C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The InChIKey is HQVHYTGLCMIYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-11-6-7-15(14(19)10-11)22-18(25)23-16-12(2)20-17(21-13(16)3)24-8-4-5-9-24/h6-7,10H,4-5,8-9H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea has a molecular weight of 359.86 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 122356509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).