1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea

C23H23ClFN5O — CID 143746445

IUPAC1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea
SMILESCC1(CNc2ncc(-c3ccc(NC(=O)Nc4ccc(F)cc4Cl)cc3)cn2)CCC1
InChIInChI=1S/C23H23ClFN5O/c1-23(9-2-10-23)14-28-21-26-12-16(13-27-21)15-3-6-18(7-4-15)29-22(31)30-20-8-5-17(25)11-19(20)24/h3-8,11-13H,2,9-10,14H2,1H3,(H,26,27,28)(H2,29,30,31)
InChIKeyRWRGNOCEDFTYAF-UHFFFAOYSA-N
MW439.92 g/mol
LogP6.18
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea

1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea (PubChem CID 143746445) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea
PubChem CID143746445
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea
SMILESCC1(CNc2ncc(-c3ccc(NC(=O)Nc4ccc(F)cc4Cl)cc3)cn2)CCC1
InChIInChI=1S/C23H23ClFN5O/c1-23(9-2-10-23)14-28-21-26-12-16(13-27-21)15-3-6-18(7-4-15)29-22(31)30-20-8-5-17(25)11-19(20)24/h3-8,11-13H,2,9-10,14H2,1H3,(H,26,27,28)(H2,29,30,31)
InChIKeyRWRGNOCEDFTYAF-UHFFFAOYSA-N
XLogP6.18
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluoro-2-iodophenyl)-3-(4-methylphenyl)urea
CID 79766973
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
1-(4-chlorophenyl)-3-(4-fluoro-2-iodophenyl)urea
CID 79766072
N-(2-chloro-4-fluorophenyl)-4-[5-(propanoylamino)-2-pyridinyl]benzamide
CID 50844256
5-fluoro-2-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63831445
1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 25204153
5-chloro-N-(2-chloro-4-fluorophenyl)-2-(ethylamino)pyridine-4-carboxamide
CID 114922085
1-(4-fluorophenyl)-3-(2,4,5-trichlorophenyl)urea
CID 3251975
5-chloro-N-(2-chloro-4-fluorophenyl)pyrazine-2-carboxamide
CID 107371772
1-(2-chloro-4-hydroxyphenyl)-3-(4-methylphenyl)urea
CID 64787940
1-(aminomethyl)-N-(2-chloro-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115437214
5-chloro-N-(2-chloro-4-fluorophenyl)-6-(methylamino)pyridine-3-carboxamide
CID 62166998

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea (CID 143746445) is 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea is CC1(CNc2ncc(-c3ccc(NC(=O)Nc4ccc(F)cc4Cl)cc3)cn2)CCC1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea?
The InChIKey is RWRGNOCEDFTYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O/c1-23(9-2-10-23)14-28-21-26-12-16(13-27-21)15-3-6-18(7-4-15)29-22(31)30-20-8-5-17(25)11-19(20)24/h3-8,11-13H,2,9-10,14H2,1H3,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea?
1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea has a molecular weight of 439.92 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea is sourced from PubChem (CID 143746445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).