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

C18H20F3N5O — CID 122352598

IUPAC1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1cc(CNC(=O)Nc2ccccc2C(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C18H20F3N5O/c1-12-10-13(24-16(23-12)26-8-4-5-9-26)11-22-17(27)25-15-7-3-2-6-14(15)18(19,20)21/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H2,22,25,27)
InChIKeyNLUZEZFQZSLKGT-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.73
Rot. Bonds4

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

1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122352598) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122352598
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1cc(CNC(=O)Nc2ccccc2C(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C18H20F3N5O/c1-12-10-13(24-16(23-12)26-8-4-5-9-26)11-22-17(27)25-15-7-3-2-6-14(15)18(19,20)21/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H2,22,25,27)
InChIKeyNLUZEZFQZSLKGT-UHFFFAOYSA-N
XLogP3.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122354189
1-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122353652
1-(3-methylphenyl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352687
2-(2-chlorophenyl)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122352355
3,3,3-trifluoro-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]propanamide
CID 122352907
1-(3,5-dimethoxyphenyl)-3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352279
1-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]-3-phenylurea
CID 91967530
2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112926722
1-(4-ethoxyphenyl)-3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352293
1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352691
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2-phenoxyacetamide
CID 122352239
2-(2-fluorophenoxy)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propanamide
CID 122352509

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122352598) is 1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1cc(CNC(=O)Nc2ccccc2C(F)(F)F)nc(N2CCCC2)n1.
What is the InChIKey of 1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is NLUZEZFQZSLKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-12-10-13(24-16(23-12)26-8-4-5-9-26)11-22-17(27)25-15-7-3-2-6-14(15)18(19,20)21/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H2,22,25,27).
What are the key properties of 1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 379.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122352598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).