8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

C23H16ClF3N6O — CID 139552426

IUPAC8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCn1cnc2ccc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)cc21
InChIInChI=1S/C23H16ClF3N6O/c1-32-12-30-17-7-6-16(8-18(17)32)33-10-14-9-28-22(29-11-23(25,26)27)31-20(14)19(21(33)34)13-2-4-15(24)5-3-13/h2-10,12H,11H2,1H3,(H,29,31)
InChIKeyNIEGMNQMZGWIOB-UHFFFAOYSA-N
MW484.87 g/mol
LogP4.96
Rot. Bonds4

About 8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139552426) has the molecular formula C23H16ClF3N6O and a molecular weight of 484.87 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
PubChem CID139552426
Molecular FormulaC23H16ClF3N6O
Molecular Weight484.87 g/mol
Exact Mass484.10
IUPAC Name8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCn1cnc2ccc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)cc21
InChIInChI=1S/C23H16ClF3N6O/c1-32-12-30-17-7-6-16(8-18(17)32)33-10-14-9-28-22(29-11-23(25,26)27)31-20(14)19(21(33)34)13-2-4-15(24)5-3-13/h2-10,12H,11H2,1H3,(H,29,31)
InChIKeyNIEGMNQMZGWIOB-UHFFFAOYSA-N
XLogP4.96
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.87
LogP ≤ 54.96
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-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 139552426) is 8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is Cn1cnc2ccc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)cc21.
What is the InChIKey of 8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is NIEGMNQMZGWIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O/c1-32-12-30-17-7-6-16(8-18(17)32)33-10-14-9-28-22(29-11-23(25,26)27)31-20(14)19(21(33)34)13-2-4-15(24)5-3-13/h2-10,12H,11H2,1H3,(H,29,31).
What are the key properties of 8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 484.87 g/mol, XLogP of 4.96, 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-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139552426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).