1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone

C18H17ClF3N3O — CID 143824939

IUPAC1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1nc(C2CC2)nc(N(C)Cc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C18H17ClF3N3O/c1-10(26)15-14(19)17(24-16(23-15)12-6-7-12)25(2)9-11-4-3-5-13(8-11)18(20,21)22/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyZIXHWZKWRWYZAA-UHFFFAOYSA-N
MW383.80 g/mol
LogP4.87
Rot. Bonds5

About 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone

1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone (PubChem CID 143824939) has the molecular formula C18H17ClF3N3O and a molecular weight of 383.80 g/mol. Its IUPAC name is 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone
PubChem CID143824939
Molecular FormulaC18H17ClF3N3O
Molecular Weight383.80 g/mol
Exact Mass383.10
IUPAC Name1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1nc(C2CC2)nc(N(C)Cc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C18H17ClF3N3O/c1-10(26)15-14(19)17(24-16(23-15)12-6-7-12)25(2)9-11-4-3-5-13(8-11)18(20,21)22/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyZIXHWZKWRWYZAA-UHFFFAOYSA-N
XLogP4.87
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone (CID 143824939) is 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone is CC(=O)c1nc(C2CC2)nc(N(C)Cc2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone?
The InChIKey is ZIXHWZKWRWYZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O/c1-10(26)15-14(19)17(24-16(23-15)12-6-7-12)25(2)9-11-4-3-5-13(8-11)18(20,21)22/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone?
1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone has a molecular weight of 383.80 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 143824939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).