1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C17H19F3N6O — CID 166325400

IUPAC1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCCNC(=O)NC1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1
InChIInChI=1S/C17H19F3N6O/c1-2-22-16(27)23-12-5-8-26(10-12)14-9-13(17(18,19)20)24-15(25-14)11-3-6-21-7-4-11/h3-4,6-7,9,12H,2,5,8,10H2,1H3,(H2,22,23,27)
InChIKeyKIUANRLKJWOSLR-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.46
Rot. Bonds4

About 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 166325400) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID166325400
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCCNC(=O)NC1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1
InChIInChI=1S/C17H19F3N6O/c1-2-22-16(27)23-12-5-8-26(10-12)14-9-13(17(18,19)20)24-15(25-14)11-3-6-21-7-4-11/h3-4,6-7,9,12H,2,5,8,10H2,1H3,(H2,22,23,27)
InChIKeyKIUANRLKJWOSLR-UHFFFAOYSA-N
XLogP2.46
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166333683
1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166333687
1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166333685
1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea
CID 167820590
1-[3-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 133366559
2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133310194
2-pyridin-4-yl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 133318191
N-(2-hydroxyphenyl)-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 133329180
[1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-4-yl]urea
CID 133344995
4-(4-phenylpiperidin-1-yl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133329913
1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-N-phenylpyrrolidin-3-amine
CID 133294122
N-(5-methyl-2-pyridinyl)-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 133318998

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 166325400) is 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea is CCNC(=O)NC1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1.
What is the InChIKey of 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is KIUANRLKJWOSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O/c1-2-22-16(27)23-12-5-8-26(10-12)14-9-13(17(18,19)20)24-15(25-14)11-3-6-21-7-4-11/h3-4,6-7,9,12H,2,5,8,10H2,1H3,(H2,22,23,27).
What are the key properties of 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 380.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 166325400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).