1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C24H25F3N6O3 — CID 155191222

IUPAC1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCNCC4CO)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O3/c1-15-2-3-17(10-20(15)24(25,26)27)32-23(35)31-16-4-6-19(7-5-16)36-22-11-21(29-14-30-22)33-9-8-28-12-18(33)13-34/h2-7,10-11,14,18,28,34H,8-9,12-13H2,1H3,(H2,31,32,35)
InChIKeyQYKQPXWVMFFQAX-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.01
Rot. Bonds6

About 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 155191222) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID155191222
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCNCC4CO)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O3/c1-15-2-3-17(10-20(15)24(25,26)27)32-23(35)31-16-4-6-19(7-5-16)36-22-11-21(29-14-30-22)33-9-8-28-12-18(33)13-34/h2-7,10-11,14,18,28,34H,8-9,12-13H2,1H3,(H2,31,32,35)
InChIKeyQYKQPXWVMFFQAX-UHFFFAOYSA-N
XLogP4.01
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)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-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea
CID 147418695
1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 152950107
(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide
CID 155201127
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309646
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11386518
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122311814
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
1-(3-fluoro-4-methylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122312314
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122313875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 155191222) is 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCNCC4CO)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is QYKQPXWVMFFQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-15-2-3-17(10-20(15)24(25,26)27)32-23(35)31-16-4-6-19(7-5-16)36-22-11-21(29-14-30-22)33-9-8-28-12-18(33)13-34/h2-7,10-11,14,18,28,34H,8-9,12-13H2,1H3,(H2,31,32,35).
What are the key properties of 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 502.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155191222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).