8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

C21H15ClF3N5O2 — CID 155674849

IUPAC8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCn1cc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(Cl)cc3)c2=O)ccc1=O
InChIInChI=1S/C21H15ClF3N5O2/c1-29-10-15(6-7-16(29)31)30-9-13-8-26-20(27-11-21(23,24)25)28-18(13)17(19(30)32)12-2-4-14(22)5-3-12/h2-10H,11H2,1H3,(H,27,28)
InChIKeyCCZFCVVMLJICHB-UHFFFAOYSA-N
MW461.83 g/mol
LogP3.77
Rot. Bonds4

About 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 155674849) has the molecular formula C21H15ClF3N5O2 and a molecular weight of 461.83 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
PubChem CID155674849
Molecular FormulaC21H15ClF3N5O2
Molecular Weight461.83 g/mol
Exact Mass461.09
IUPAC Name8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCn1cc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(Cl)cc3)c2=O)ccc1=O
InChIInChI=1S/C21H15ClF3N5O2/c1-29-10-15(6-7-16(29)31)30-9-13-8-26-20(27-11-21(23,24)25)28-18(13)17(19(30)32)12-2-4-14(22)5-3-12/h2-10H,11H2,1H3,(H,27,28)
InChIKeyCCZFCVVMLJICHB-UHFFFAOYSA-N
XLogP3.77
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.83
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 155674849) is 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is Cn1cc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(Cl)cc3)c2=O)ccc1=O.
What is the InChIKey of 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is CCZFCVVMLJICHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2/c1-29-10-15(6-7-16(29)31)30-9-13-8-26-20(27-11-21(23,24)25)28-18(13)17(19(30)32)12-2-4-14(22)5-3-12/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 461.83 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155674849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).