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

C27H29F3N4O4 — CID 155732492

IUPAC6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane
SMILESCC.COc1ccc(-n2c3c(cc(-c4ccc5c(c4)OC(C)(C)O5)c2=O)C=NC(NCC(F)(F)F)N3)cc1
InChIInChI=1S/C25H23F3N4O4.C2H6/c1-24(2)35-19-9-4-14(11-20(19)36-24)18-10-15-12-29-23(30-13-25(26,27)28)31-21(15)32(22(18)33)16-5-7-17(34-3)8-6-16;1-2/h4-12,23,30-31H,13H2,1-3H3;1-2H3
InChIKeyCGQLSYYUIOXALL-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.33
Rot. Bonds5

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

6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 155732492) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

Compound Name6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane
PubChem CID155732492
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane
SMILESCC.COc1ccc(-n2c3c(cc(-c4ccc5c(c4)OC(C)(C)O5)c2=O)C=NC(NCC(F)(F)F)N3)cc1
InChIInChI=1S/C25H23F3N4O4.C2H6/c1-24(2)35-19-9-4-14(11-20(19)36-24)18-10-15-12-29-23(30-13-25(26,27)28)31-21(15)32(22(18)33)16-5-7-17(34-3)8-6-16;1-2/h4-12,23,30-31H,13H2,1-3H3;1-2H3
InChIKeyCGQLSYYUIOXALL-UHFFFAOYSA-N
XLogP5.33
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane with MolForge

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Related Compounds

6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen
CID 155732322
1-(4-cyclopropylphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347593
(2R)-8-(1H-indol-5-yl)-6-(4-methoxyphenyl)-2-methyl-2-(2,2,2-trifluoroethylamino)-1H-pyrido[2,3-d]pyrimidin-7-one
CID 155347866
ethane;methanol;6-(4-methoxyphenyl)-2-methylsulfinyl-8-phenyl-1,2-dihydropyrido[2,3-d]pyrimidin-7-one
CID 155732416
6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347664
8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one
CID 155732421
8-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347843
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane
CID 155732497
1-(6-cyclopropyl-3-pyridinyl)-7-ethoxy-3-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347827
ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155732452
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347795
6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 155732367

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane?
The IUPAC name of 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane (CID 155732492) is 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane.
What is the SMILES notation for 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane?
The canonical SMILES for 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane is CC.COc1ccc(-n2c3c(cc(-c4ccc5c(c4)OC(C)(C)O5)c2=O)C=NC(NCC(F)(F)F)N3)cc1.
What is the InChIKey of 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane?
The InChIKey is CGQLSYYUIOXALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4.C2H6/c1-24(2)35-19-9-4-14(11-20(19)36-24)18-10-15-12-29-23(30-13-25(26,27)28)31-21(15)32(22(18)33)16-5-7-17(34-3)8-6-16;1-2/h4-12,23,30-31H,13H2,1-3H3;1-2H3.
What are the key properties of 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane?
6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 530.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 155732492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).