1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea

C23H23N7O — CID 121074302

IUPAC1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4C)ncn3)cc2)cc1C
InChIInChI=1S/C23H23N7O/c1-15-4-5-20(12-16(15)2)29-23(31)28-19-8-6-18(7-9-19)27-21-13-22(26-14-25-21)30-11-10-24-17(30)3/h4-14H,1-3H3,(H,25,26,27)(H2,28,29,31)
InChIKeyMDMPBKAXFHIQRU-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.98
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea

1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 121074302) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID121074302
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4C)ncn3)cc2)cc1C
InChIInChI=1S/C23H23N7O/c1-15-4-5-20(12-16(15)2)29-23(31)28-19-8-6-18(7-9-19)27-21-13-22(26-14-25-21)30-11-10-24-17(30)3/h4-14H,1-3H3,(H,25,26,27)(H2,28,29,31)
InChIKeyMDMPBKAXFHIQRU-UHFFFAOYSA-N
XLogP4.98
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074292
1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074298
2,5-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121073969
4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121073990
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122291838
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122291908
3,4-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074181
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 121073957
N-(4-fluorophenyl)-6-(2-methylimidazol-1-yl)pyrimidin-4-amine
CID 154829351
2,4,5-trimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074191
4-methyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122291920
2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122291877

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea (CID 121074302) is 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4C)ncn3)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is MDMPBKAXFHIQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-15-4-5-20(12-16(15)2)29-23(31)28-19-8-6-18(7-9-19)27-21-13-22(26-14-25-21)30-11-10-24-17(30)3/h4-14H,1-3H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 413.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 121074302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).