6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one

C23H17F3N4O4 — CID 155347664

IUPAC6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2c(=O)c(-c3ccc4c(c3)OCO4)cc3cnc(NCC(F)(F)F)nc32)cc1
InChIInChI=1S/C23H17F3N4O4/c1-32-16-5-3-15(4-6-16)30-20-14(10-27-22(29-20)28-11-23(24,25)26)8-17(21(30)31)13-2-7-18-19(9-13)34-12-33-18/h2-10H,11-12H2,1H3,(H,27,28,29)
InChIKeyLNOLFPHWPIAFDY-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.16
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one

6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155347664) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID155347664
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Name6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2c(=O)c(-c3ccc4c(c3)OCO4)cc3cnc(NCC(F)(F)F)nc32)cc1
InChIInChI=1S/C23H17F3N4O4/c1-32-16-5-3-15(4-6-16)30-20-14(10-27-22(29-20)28-11-23(24,25)26)8-17(21(30)31)13-2-7-18-19(9-13)34-12-33-18/h2-10H,11-12H2,1H3,(H,27,28,29)
InChIKeyLNOLFPHWPIAFDY-UHFFFAOYSA-N
XLogP4.16
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one (CID 155347664) is 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one is COc1ccc(-n2c(=O)c(-c3ccc4c(c3)OCO4)cc3cnc(NCC(F)(F)F)nc32)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LNOLFPHWPIAFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-32-16-5-3-15(4-6-16)30-20-14(10-27-22(29-20)28-11-23(24,25)26)8-17(21(30)31)13-2-7-18-19(9-13)34-12-33-18/h2-10H,11-12H2,1H3,(H,27,28,29).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 470.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155347664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).