2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C31H31F3N4O5 — CID 10257948

IUPAC2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C31H31F3N4O5/c1-18(2)24(26(40)31(32,33)34)35-23(39)17-37-22(20-13-9-6-10-14-20)15-21-25(28(37)42)36-29(43)38(27(21)41)30(3,4)16-19-11-7-5-8-12-19/h5-15,18,24H,16-17H2,1-4H3,(H,35,39)(H,36,43)
InChIKeySHPRUMMCIIQYBZ-UHFFFAOYSA-N
MW596.61 g/mol
LogP3.77
Rot. Bonds9

About 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10257948) has the molecular formula C31H31F3N4O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10257948
Molecular FormulaC31H31F3N4O5
Molecular Weight596.61 g/mol
Exact Mass596.22
IUPAC Name2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C31H31F3N4O5/c1-18(2)24(26(40)31(32,33)34)35-23(39)17-37-22(20-13-9-6-10-14-20)15-21-25(28(37)42)36-29(43)38(27(21)41)30(3,4)16-19-11-7-5-8-12-19/h5-15,18,24H,16-17H2,1-4H3,(H,35,39)(H,36,43)
InChIKeySHPRUMMCIIQYBZ-UHFFFAOYSA-N
XLogP3.77
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10257948) is 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is SHPRUMMCIIQYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O5/c1-18(2)24(26(40)31(32,33)34)35-23(39)17-37-22(20-13-9-6-10-14-20)15-21-25(28(37)42)36-29(43)38(27(21)41)30(3,4)16-19-11-7-5-8-12-19/h5-15,18,24H,16-17H2,1-4H3,(H,35,39)(H,36,43).
What are the key properties of 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 596.61 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 10257948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).