6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione

C25H27F2N3O2 — CID 159067808

IUPAC6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCCn1c2c(c(=O)n(Cc3cccc(C(C)(F)F)c3)c1=O)CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H27F2N3O2/c1-3-29-22-12-13-28(15-18-8-5-4-6-9-18)17-21(22)23(31)30(24(29)32)16-19-10-7-11-20(14-19)25(2,26)27/h4-11,14H,3,12-13,15-17H2,1-2H3
InChIKeyUVPCLNHQHNLBJV-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.75
Rot. Bonds6

About 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione

6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 159067808) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID159067808
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCCn1c2c(c(=O)n(Cc3cccc(C(C)(F)F)c3)c1=O)CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H27F2N3O2/c1-3-29-22-12-13-28(15-18-8-5-4-6-9-18)17-21(22)23(31)30(24(29)32)16-19-10-7-11-20(14-19)25(2,26)27/h4-11,14H,3,12-13,15-17H2,1-2H3
InChIKeyUVPCLNHQHNLBJV-UHFFFAOYSA-N
XLogP3.75
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 157111806
6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(3-methylphenyl)methyl]-1-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(4-methylphenyl)methyl]-1-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(3-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(4-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
CID 157111804
7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473129
6-benzyl-2,3-bis(ethenyl)-1-ethyl-7,8-dihydro-5H-1,6-naphthyridin-4-one
CID 142430077
3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride
CID 19423339
3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile
CID 165073075
3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 22509098
3-benzyl-1-methyl-6-(3-pyrrol-1-ylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 22509076
11-benzyl-2-ethyl-N-(3-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053565
11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473103
11-benzyl-2-ethyl-N-(3-methylbutyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053589
6-benzyl-2-ethylimino-3-methyl-1-[(2-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 71007141

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione (CID 159067808) is 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione is CCn1c2c(c(=O)n(Cc3cccc(C(C)(F)F)c3)c1=O)CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is UVPCLNHQHNLBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-3-29-22-12-13-28(15-18-8-5-4-6-9-18)17-21(22)23(31)30(24(29)32)16-19-10-7-11-20(14-19)25(2,26)27/h4-11,14H,3,12-13,15-17H2,1-2H3.
What are the key properties of 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 439.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159067808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).