3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea

C23H23ClFN5O2 — CID 11496229

IUPAC3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea
SMILESO=C(NCc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C23H23ClFN5O2/c24-20-4-2-1-3-16(20)15-27-23(31)30(19-7-5-17(25)6-8-19)21-9-12-26-22(29-21)28-18-10-13-32-14-11-18/h1-9,12,18H,10-11,13-15H2,(H,27,31)(H,26,28,29)
InChIKeyHBVWYUAISGNBMH-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.91
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea

3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea (PubChem CID 11496229) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea
PubChem CID11496229
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC Name3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea
SMILESO=C(NCc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C23H23ClFN5O2/c24-20-4-2-1-3-16(20)15-27-23(31)30(19-7-5-17(25)6-8-19)21-9-12-26-22(29-21)28-18-10-13-32-14-11-18/h1-9,12,18H,10-11,13-15H2,(H,27,31)(H,26,28,29)
InChIKeyHBVWYUAISGNBMH-UHFFFAOYSA-N
XLogP4.91
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]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

Bisanilinopyrimidine, 9k
CID 70702158
1-[(1s)-1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl]-4-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]pyridin-2(1h)-One
CID 71727133
6-(2-Chlorophenyl)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 23551786
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160623
1-[1-(3-Chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
1-[1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89794864
1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795096
1-Benzyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795319
1-[(3-Chlorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795321
1-[(4-Chlorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795322
1-[(4-Chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89807745
1-[1-(2-Chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89807999

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea (CID 11496229) is 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea is O=C(NCc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea?
The InChIKey is HBVWYUAISGNBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c24-20-4-2-1-3-16(20)15-27-23(31)30(19-7-5-17(25)6-8-19)21-9-12-26-22(29-21)28-18-10-13-32-14-11-18/h1-9,12,18H,10-11,13-15H2,(H,27,31)(H,26,28,29).
What are the key properties of 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea?
3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea has a molecular weight of 455.92 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 11496229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).