1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C18H18F3N7O — CID 122290062

IUPAC1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccccc2C(F)(F)F)cc(-n2cccn2)n1
InChIInChI=1S/C18H18F3N7O/c1-12-25-15(11-16(26-12)28-10-4-7-24-28)22-8-9-23-17(29)27-14-6-3-2-5-13(14)18(19,20)21/h2-7,10-11H,8-9H2,1H3,(H,22,25,26)(H2,23,27,29)
InChIKeyHRXAZZKVGCAVLQ-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.22
Rot. Bonds6

About 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122290062) has the molecular formula C18H18F3N7O and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122290062
Molecular FormulaC18H18F3N7O
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccccc2C(F)(F)F)cc(-n2cccn2)n1
InChIInChI=1S/C18H18F3N7O/c1-12-25-15(11-16(26-12)28-10-4-7-24-28)22-8-9-23-17(29)27-14-6-3-2-5-13(14)18(19,20)21/h2-7,10-11H,8-9H2,1H3,(H,22,25,26)(H2,23,27,29)
InChIKeyHRXAZZKVGCAVLQ-UHFFFAOYSA-N
XLogP3.22
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(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-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290550
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122293803
1-(4-ethylphenyl)-3-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121072666
4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122337919
2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699359
1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308482
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxypropanamide
CID 121072324
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122289833
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122289934
3-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butanamide
CID 121072306
1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56699143
(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122289974

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122290062) is 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1nc(NCCNC(=O)Nc2ccccc2C(F)(F)F)cc(-n2cccn2)n1.
What is the InChIKey of 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is HRXAZZKVGCAVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-12-25-15(11-16(26-12)28-10-4-7-24-28)22-8-9-23-17(29)27-14-6-3-2-5-13(14)18(19,20)21/h2-7,10-11H,8-9H2,1H3,(H,22,25,26)(H2,23,27,29).
What are the key properties of 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 405.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122290062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).