6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

C8H4ClF3N4O — CID 172612162

IUPAC6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
SMILESCn1c(C(F)(F)F)nc2cnc(Cl)nc2c1=O
InChIInChI=1S/C8H4ClF3N4O/c1-16-5(17)4-3(2-13-7(9)15-4)14-6(16)8(10,11)12/h2H,1H3
InChIKeyXMNLSBQIDDQLFQ-UHFFFAOYSA-N
MW264.59 g/mol
LogP1.40
Rot. Bonds

About 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 172612162) has the molecular formula C8H4ClF3N4O and a molecular weight of 264.59 g/mol. Its IUPAC name is 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
PubChem CID172612162
Molecular FormulaC8H4ClF3N4O
Molecular Weight264.59 g/mol
Exact Mass264.00
IUPAC Name6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
SMILESCn1c(C(F)(F)F)nc2cnc(Cl)nc2c1=O
InChIInChI=1S/C8H4ClF3N4O/c1-16-5(17)4-3(2-13-7(9)15-4)14-6(16)8(10,11)12/h2H,1H3
InChIKeyXMNLSBQIDDQLFQ-UHFFFAOYSA-N
XLogP1.40
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.59
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (CID 172612162) is 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is Cn1c(C(F)(F)F)nc2cnc(Cl)nc2c1=O.
What is the InChIKey of 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is XMNLSBQIDDQLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N4O/c1-16-5(17)4-3(2-13-7(9)15-4)14-6(16)8(10,11)12/h2H,1H3.
What are the key properties of 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 264.59 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).