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

C22H23ClN6O — CID 50747982

IUPAC1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C22H23ClN6O/c1-15-24-20(14-21(25-15)29-12-2-3-13-29)26-17-8-10-19(11-9-17)28-22(30)27-18-6-4-16(23)5-7-18/h4-11,14H,2-3,12-13H2,1H3,(H,24,25,26)(H2,27,28,30)
InChIKeyKJBJRAUWVVZLHX-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.43
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 50747982) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID50747982
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C22H23ClN6O/c1-15-24-20(14-21(25-15)29-12-2-3-13-29)26-17-8-10-19(11-9-17)28-22(30)27-18-6-4-16(23)5-7-18/h4-11,14H,2-3,12-13H2,1H3,(H,24,25,26)(H2,27,28,30)
InChIKeyKJBJRAUWVVZLHX-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

N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748172
5-chloro-2-methoxy-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748451
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]cyclopentanecarboxamide
CID 50748406
N-(3,5-dichlorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868580
1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748140
N-(3-chloro-4-fluorophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868898
2-fluoro-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 46267964
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122297128
ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 141300690

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (CID 50747982) is 1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is Cc1nc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc(N2CCCC2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is KJBJRAUWVVZLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-15-24-20(14-21(25-15)29-12-2-3-13-29)26-17-8-10-19(11-9-17)28-22(30)27-18-6-4-16(23)5-7-18/h4-11,14H,2-3,12-13H2,1H3,(H,24,25,26)(H2,27,28,30).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-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-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 50747982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).