2-[3-[(4-methoxyphenyl)methyl]-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

C29H27F3N4O6 — CID 10531366

IUPAC2-[3-[(4-methoxyphenyl)methyl]-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
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C29H27F3N4O6/c1-16(2)23(25(38)29(30,31)32)33-22(37)15-35-21(18-7-5-4-6-8-18)13-20-24(27(35)40)34-28(41)36(26(20)39)14-17-9-11-19(42-3)12-10-17/h4-13,16,23H,14-15H2,1-3H3,(H,33,37)(H,34,41)
InChIKeyHXJSJCIHKJGWCS-UHFFFAOYSA-N
MW584.55 g/mol
LogP2.85
Rot. Bonds9

About 2-[3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 10531366) has the molecular formula C29H27F3N4O6 and a molecular weight of 584.55 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 CID10531366
Molecular FormulaC29H27F3N4O6
Molecular Weight584.55 g/mol
Exact Mass584.19
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-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
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C29H27F3N4O6/c1-16(2)23(25(38)29(30,31)32)33-22(37)15-35-21(18-7-5-4-6-8-18)13-20-24(27(35)40)34-28(41)36(26(20)39)14-17-9-11-19(42-3)12-10-17/h4-13,16,23H,14-15H2,1-3H3,(H,33,37)(H,34,41)
InChIKeyHXJSJCIHKJGWCS-UHFFFAOYSA-N
XLogP2.85
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-Amino-1-benzyl-5-[2-(3,4-dimethoxy-phenyl)-ethylamino]-1H-pyrimidine-2,4-dione
CID 2388927
{6-(4-Methoxy-phenyl)-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10099305
2-[(R)-3-(4-Methoxy-benzyl)-2,4,8-trioxo-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 10839361
3-((R)-2-Amino-2-cyclohexyl-ethyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 11180219
3-((R)-2-Amino-4-methyl-pentyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 11236870
3-((S)-2-Amino-2-cyclohexyl-ethyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 11261195
US9815796, Example 473
CID 139268396
US9815796, Example 515
CID 139268438
US10285989, Example 87
CID 145996168
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide
CID 2998952
1-(2,6-Difluoro-benzyl)-3-[(R)-2-(3-methoxy-benzylamino)-1-methyl-ethyl]-5-(3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 10007333
{(R)-2,4,8-Trioxo-6-phenyl-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 10077495

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 10531366) is 2-[3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 COc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-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 HXJSJCIHKJGWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O6/c1-16(2)23(25(38)29(30,31)32)33-22(37)15-35-21(18-7-5-4-6-8-18)13-20-24(27(35)40)34-28(41)36(26(20)39)14-17-9-11-19(42-3)12-10-17/h4-13,16,23H,14-15H2,1-3H3,(H,33,37)(H,34,41).
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 584.55 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-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 10531366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).