1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea

C23H20ClN7O — CID 122317050

IUPAC1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C23H20ClN7O/c1-15-26-21(14-22(27-15)31-20-7-2-3-12-25-20)28-17-8-10-18(11-9-17)29-23(32)30-19-6-4-5-16(24)13-19/h2-14H,1H3,(H2,29,30,32)(H2,25,26,27,28,31)
InChIKeyRJKFQUJEEJBJKM-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.96
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea

1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122317050) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID122317050
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C23H20ClN7O/c1-15-26-21(14-22(27-15)31-20-7-2-3-12-25-20)28-17-8-10-18(11-9-17)29-23(32)30-19-6-4-5-16(24)13-19/h2-14H,1H3,(H2,29,30,32)(H2,25,26,27,28,31)
InChIKeyRJKFQUJEEJBJKM-UHFFFAOYSA-N
XLogP5.96
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 50748072
1-(4-chlorophenyl)-3-[3-(pyridin-2-ylamino)phenyl]urea
CID 162652713
1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122317122
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122317045
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316969
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 122317010
4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316986
2-(2-chloro-6-fluorophenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122317294
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122317195
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]thiophene-3-carboxamide
CID 122317137
2,4-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122317031
1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122315905

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea (CID 122317050) is 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea is Cc1nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(Nc2ccccn2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is RJKFQUJEEJBJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-15-26-21(14-22(27-15)31-20-7-2-3-12-25-20)28-17-8-10-18(11-9-17)29-23(32)30-19-6-4-5-16(24)13-19/h2-14H,1H3,(H2,29,30,32)(H2,25,26,27,28,31).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 445.91 g/mol, XLogP of 5.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122317050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).