5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one

C9H9ClF3N3O — CID 136971131

IUPAC5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC(F)(F)F)C2CC2)c1Cl
InChIInChI=1S/C9H9ClF3N3O/c10-6-7(14-4-15-8(6)17)16(5-1-2-5)3-9(11,12)13/h4-5H,1-3H2,(H,14,15,17)
InChIKeyOCTVKKSHOGCHRS-UHFFFAOYSA-N
MW267.64 g/mol
LogP1.95
Rot. Bonds3

About 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971131) has the molecular formula C9H9ClF3N3O and a molecular weight of 267.64 g/mol. Its IUPAC name is 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136971131
Molecular FormulaC9H9ClF3N3O
Molecular Weight267.64 g/mol
Exact Mass267.04
IUPAC Name5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC(F)(F)F)C2CC2)c1Cl
InChIInChI=1S/C9H9ClF3N3O/c10-6-7(14-4-15-8(6)17)16(5-1-2-5)3-9(11,12)13/h4-5H,1-3H2,(H,14,15,17)
InChIKeyOCTVKKSHOGCHRS-UHFFFAOYSA-N
XLogP1.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.64
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 136971131) is 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CC(F)(F)F)C2CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is OCTVKKSHOGCHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O/c10-6-7(14-4-15-8(6)17)16(5-1-2-5)3-9(11,12)13/h4-5H,1-3H2,(H,14,15,17).
What are the key properties of 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 267.64 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).