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

C24H28N6O2 — CID 50748172

IUPAC1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)c1
InChIInChI=1S/C24H28N6O2/c1-17-25-22(16-23(26-17)30-13-4-3-5-14-30)27-18-9-11-19(12-10-18)28-24(31)29-20-7-6-8-21(15-20)32-2/h6-12,15-16H,3-5,13-14H2,1-2H3,(H,25,26,27)(H2,28,29,31)
InChIKeyOZPMREASODXULI-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.17
Rot. Bonds6

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

1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 50748172) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID50748172
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)c1
InChIInChI=1S/C24H28N6O2/c1-17-25-22(16-23(26-17)30-13-4-3-5-14-30)27-18-9-11-19(12-10-18)28-24(31)29-20-7-6-8-21(15-20)32-2/h6-12,15-16H,3-5,13-14H2,1-2H3,(H,25,26,27)(H2,28,29,31)
InChIKeyOZPMREASODXULI-UHFFFAOYSA-N
XLogP5.17
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748054
1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748140
1-[4-[[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50753143
N-(4-methoxyphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868530
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50748093
(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975943
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
1-(2,4-dimethoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50753225
1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50944516
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]cyclopentanecarboxamide
CID 50748406

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (CID 50748172) is 1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is COc1cccc(NC(=O)Nc2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is OZPMREASODXULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-17-25-22(16-23(26-17)30-13-4-3-5-14-30)27-18-9-11-19(12-10-18)28-24(31)29-20-7-6-8-21(15-20)32-2/h6-12,15-16H,3-5,13-14H2,1-2H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of 1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 432.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 50748172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).