1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea

C22H23ClN6O — CID 27478215

IUPAC1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C22H23ClN6O/c1-15-13-20(29-11-2-3-12-29)28-21(24-15)25-17-7-9-18(10-8-17)26-22(30)27-19-6-4-5-16(23)14-19/h4-10,13-14H,2-3,11-12H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyNYYMQIKUCYLUTL-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.43
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea

1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea (PubChem CID 27478215) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
PubChem CID27478215
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C22H23ClN6O/c1-15-13-20(29-11-2-3-12-29)28-21(24-15)25-17-7-9-18(10-8-17)26-22(30)27-19-6-4-5-16(23)14-19/h4-10,13-14H,2-3,11-12H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyNYYMQIKUCYLUTL-UHFFFAOYSA-N
XLogP5.43
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
CID 70702897
1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194179
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
2-(4-chlorophenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 56922137
1-(2-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
CID 56921755
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 112923615
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]quinoline-2-carboxamide
CID 122287788
3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478435
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]cyclopentanecarboxamide
CID 18566685
2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 122287476
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 44522249

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea (CID 27478215) is 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea?
The InChIKey is NYYMQIKUCYLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-15-13-20(29-11-2-3-12-29)28-21(24-15)25-17-7-9-18(10-8-17)26-22(30)27-19-6-4-5-16(23)14-19/h4-10,13-14H,2-3,11-12H2,1H3,(H,24,25,28)(H2,26,27,30).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea?
1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea has a molecular weight of 422.92 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea is sourced from PubChem (CID 27478215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).