2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

C8H7ClF3N3O — CID 135743676

IUPAC2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(Cl)nc2n1CCC(C(F)(F)F)N2
InChIInChI=1S/C8H7ClF3N3O/c9-5-3-6(16)15-2-1-4(8(10,11)12)13-7(15)14-5/h3-4H,1-2H2,(H,13,14)
InChIKeyISPPUVAQWCTKNO-UHFFFAOYSA-N
MW253.61 g/mol
LogP1.64
Rot. Bonds

About 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 135743676) has the molecular formula C8H7ClF3N3O and a molecular weight of 253.61 g/mol. Its IUPAC name is 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID135743676
Molecular FormulaC8H7ClF3N3O
Molecular Weight253.61 g/mol
Exact Mass253.02
IUPAC Name2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(Cl)nc2n1CCC(C(F)(F)F)N2
InChIInChI=1S/C8H7ClF3N3O/c9-5-3-6(16)15-2-1-4(8(10,11)12)13-7(15)14-5/h3-4H,1-2H2,(H,13,14)
InChIKeyISPPUVAQWCTKNO-UHFFFAOYSA-N
XLogP1.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
CID 136325827
(8R)-2-Chloro-1,6,7,8-tetrahydro-8-(trifluoromethyl)-4H-pyrimido[1,2-a]pyrimidin-4-one
CID 136238741
(8S)-2-chloro-3-fluoro-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
CID 136350279
(8S)-2-chloro-3-fluoro-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
CID 136350279
(8S)-2-hydroxy-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 136359092
(2R)-8-chloro-2-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-pyrimido[1,2-a]pyrimidin-6-one
CID 136416800
(8R)-2-chloro-3-fluoro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 136416832
2-Chloro-3-fluoro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 136465061
3-Fluoro-2-hydroxy-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 136465062
2-Chloro-3-fluoro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 136465061
(8S)-3-fluoro-2-hydroxy-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 136485533
(8S)-3-fluoro-2-hydroxy-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 136485533

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (CID 135743676) is 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is O=c1cc(Cl)nc2n1CCC(C(F)(F)F)N2.
What is the InChIKey of 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is ISPPUVAQWCTKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N3O/c9-5-3-6(16)15-2-1-4(8(10,11)12)13-7(15)14-5/h3-4H,1-2H2,(H,13,14).
What are the key properties of 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 253.61 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135743676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).