1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C24H19ClF3N5O2 — CID 11386518

IUPAC1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1cccn1Cc1ccc(NC(=O)Nc2ccc(Oc3cc(Cl)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H19ClF3N5O2/c1-15-3-2-10-33(15)13-16-4-5-18(11-20(16)24(26,27)28)32-23(34)31-17-6-8-19(9-7-17)35-22-12-21(25)29-14-30-22/h2-12,14H,13H2,1H3,(H2,31,32,34)
InChIKeyUSNOEQOQFSOVEA-UHFFFAOYSA-N
MW501.90 g/mol
LogP6.74
Rot. Bonds6

About 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 11386518) has the molecular formula C24H19ClF3N5O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID11386518
Molecular FormulaC24H19ClF3N5O2
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC Name1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1cccn1Cc1ccc(NC(=O)Nc2ccc(Oc3cc(Cl)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H19ClF3N5O2/c1-15-3-2-10-33(15)13-16-4-5-18(11-20(16)24(26,27)28)32-23(34)31-17-6-8-19(9-7-17)35-22-12-21(25)29-14-30-22/h2-12,14H,13H2,1H3,(H2,31,32,34)
InChIKeyUSNOEQOQFSOVEA-UHFFFAOYSA-N
XLogP6.74
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.90
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

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-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 152950107
N-[6-[4-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 155803650
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122311814
1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 155191222
(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide
CID 155201127
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11477833
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122312192
5-(6-chloropyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide;N,N-diethylethanamine
CID 158191668

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 11386518) is 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is Cc1cccn1Cc1ccc(NC(=O)Nc2ccc(Oc3cc(Cl)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is USNOEQOQFSOVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2/c1-15-3-2-10-33(15)13-16-4-5-18(11-20(16)24(26,27)28)32-23(34)31-17-6-8-19(9-7-17)35-22-12-21(25)29-14-30-22/h2-12,14H,13H2,1H3,(H2,31,32,34).
What are the key properties of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 501.90 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11386518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).