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

C16H14Cl2F6N6O2 — CID 158359051

IUPAC(8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(Cl)nc2n1CC[C@@H](C(F)(F)F)N2.O=c1cc(Cl)nc2n1CC[C@H](C(F)(F)F)N2
InChIInChI=1S/2C8H7ClF3N3O/c2*9-5-3-6(16)15-2-1-4(8(10,11)12)13-7(15)14-5/h2*3-4H,1-2H2,(H,13,14)/t2*4-/m10/s1
InChIKeyGTFYZIXQPGHTOZ-KRSQWWHXSA-N
MW507.22 g/mol
LogP3.29
Rot. Bonds

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

(8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 158359051) has the molecular formula C16H14Cl2F6N6O2 and a molecular weight of 507.22 g/mol. Its IUPAC name is (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID158359051
Molecular FormulaC16H14Cl2F6N6O2
Molecular Weight507.22 g/mol
Exact Mass506.05
IUPAC Name(8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(Cl)nc2n1CC[C@@H](C(F)(F)F)N2.O=c1cc(Cl)nc2n1CC[C@H](C(F)(F)F)N2
InChIInChI=1S/2C8H7ClF3N3O/c2*9-5-3-6(16)15-2-1-4(8(10,11)12)13-7(15)14-5/h2*3-4H,1-2H2,(H,13,14)/t2*4-/m10/s1
InChIKeyGTFYZIXQPGHTOZ-KRSQWWHXSA-N
XLogP3.29
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.22
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (CID 158359051) is (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is O=c1cc(Cl)nc2n1CC[C@@H](C(F)(F)F)N2.O=c1cc(Cl)nc2n1CC[C@H](C(F)(F)F)N2.
What is the InChIKey of (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is GTFYZIXQPGHTOZ-KRSQWWHXSA-N. The full InChI is InChI=1S/2C8H7ClF3N3O/c2*9-5-3-6(16)15-2-1-4(8(10,11)12)13-7(15)14-5/h2*3-4H,1-2H2,(H,13,14)/t2*4-/m10/s1.
What are the key properties of (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
(8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 507.22 g/mol, XLogP of 3.29, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(8S)-2-chloro-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 158359051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).