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

C22H20ClN7O2 — CID 121074298

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4C)ncn3)cc2)cc1Cl
InChIInChI=1S/C22H20ClN7O2/c1-14-24-9-10-30(14)21-12-20(25-13-26-21)27-15-3-5-16(6-4-15)28-22(31)29-17-7-8-19(32-2)18(23)11-17/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,31)
InChIKeyYXSHUISCBPUZSS-UHFFFAOYSA-N
MW449.90 g/mol
LogP5.02
Rot. Bonds6

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

1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 121074298) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID121074298
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4C)ncn3)cc2)cc1Cl
InChIInChI=1S/C22H20ClN7O2/c1-14-24-9-10-30(14)21-12-20(25-13-26-21)27-15-3-5-16(6-4-15)28-22(31)29-17-7-8-19(32-2)18(23)11-17/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,31)
InChIKeyYXSHUISCBPUZSS-UHFFFAOYSA-N
XLogP5.02
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074302
1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072961
2-(4-chlorophenoxy)-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 121073975
5-chloro-2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291970
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122291908
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]-2-phenylacetamide
CID 121073957
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-phenoxyacetamide
CID 121073956
2,5-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121073969
4-methoxy-2,3-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074202
N-(4-fluorophenyl)-6-(2-methylimidazol-1-yl)pyrimidin-4-amine
CID 154829351

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea (CID 121074298) is 1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4C)ncn3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is YXSHUISCBPUZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-14-24-9-10-30(14)21-12-20(25-13-26-21)27-15-3-5-16(6-4-15)28-22(31)29-17-7-8-19(32-2)18(23)11-17/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 449.90 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 121074298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).