benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate

C30H27F3N4O7 — CID 10077495

IUPACbenzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C30H27F3N4O7/c1-17(2)24(26(40)30(31,32)33)34-22(38)14-36-21(19-11-7-4-8-12-19)13-20-25(28(36)42)35-29(43)37(27(20)41)15-23(39)44-16-18-9-5-3-6-10-18/h3-13,17,24H,14-16H2,1-2H3,(H,34,38)(H,35,43)
InChIKeyDOAODSNRUDGXIN-UHFFFAOYSA-N
MW612.56 g/mol
LogP2.53
Rot. Bonds10

About benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate

benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate (PubChem CID 10077495) has the molecular formula C30H27F3N4O7 and a molecular weight of 612.56 g/mol. Its IUPAC name is benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate
PubChem CID10077495
Molecular FormulaC30H27F3N4O7
Molecular Weight612.56 g/mol
Exact Mass612.18
IUPAC Namebenzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C30H27F3N4O7/c1-17(2)24(26(40)30(31,32)33)34-22(38)14-36-21(19-11-7-4-8-12-19)13-20-25(28(36)42)35-29(43)37(27(20)41)15-23(39)44-16-18-9-5-3-6-10-18/h3-13,17,24H,14-16H2,1-2H3,(H,34,38)(H,35,43)
InChIKeyDOAODSNRUDGXIN-UHFFFAOYSA-N
XLogP2.53
TPSA149.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.56
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(R)-3-(4-Methoxy-benzyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10531366
2-[(R)-3-(2-Morpholin-4-yl-ethyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10793294
{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10369681
{6-Benzyl-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10030271
{2-Oxo-6-p-tolyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10370141
{(R)-2,4,8-Trioxo-7-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,4,7,8-tetrahydro-2H-pyrido[3,4-d]pyrimidin-3-yl}-acetic acid benzyl ester
CID 10673918
2-[(R)-3-(2-Ethoxy-ethyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10816188
Methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 10189178
Ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
CID 10676346
benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 11827950
ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 15289092
Methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 21196323

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate?
The IUPAC name of benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate (CID 10077495) is benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate?
The canonical SMILES for benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate is CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate?
The InChIKey is DOAODSNRUDGXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O7/c1-17(2)24(26(40)30(31,32)33)34-22(38)14-36-21(19-11-7-4-8-12-19)13-20-25(28(36)42)35-29(43)37(27(20)41)15-23(39)44-16-18-9-5-3-6-10-18/h3-13,17,24H,14-16H2,1-2H3,(H,34,38)(H,35,43).
What are the key properties of benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate?
benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate has a molecular weight of 612.56 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 10077495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).