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

C23H23F3N4O6 — CID 10839361

IUPAC2-[3-[(4-methoxyphenyl)methyl]-2,4,8-trioxo-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)ccc3c2=O)cc1
InChIInChI=1S/C23H23F3N4O6/c1-12(2)17(19(32)23(24,25)26)27-16(31)11-29-9-8-15-18(21(29)34)28-22(35)30(20(15)33)10-13-4-6-14(36-3)7-5-13/h4-9,12,17H,10-11H2,1-3H3,(H,27,31)(H,28,35)
InChIKeyPHJQRFRDGYRXSB-UHFFFAOYSA-N
MW508.45 g/mol
LogP1.18
Rot. Bonds8

About 2-[3-[(4-methoxyphenyl)methyl]-2,4,8-trioxo-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-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10839361) has the molecular formula C23H23F3N4O6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-2,4,8-trioxo-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-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10839361
Molecular FormulaC23H23F3N4O6
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-2,4,8-trioxo-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)ccc3c2=O)cc1
InChIInChI=1S/C23H23F3N4O6/c1-12(2)17(19(32)23(24,25)26)27-16(31)11-29-9-8-15-18(21(29)34)28-22(35)30(20(15)33)10-13-4-6-14(36-3)7-5-13/h4-9,12,17H,10-11H2,1-3H3,(H,27,31)(H,28,35)
InChIKeyPHJQRFRDGYRXSB-UHFFFAOYSA-N
XLogP1.18
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-2,4,8-trioxo-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-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10839361) is 2-[3-[(4-methoxyphenyl)methyl]-2,4,8-trioxo-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-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-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)ccc3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is PHJQRFRDGYRXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O6/c1-12(2)17(19(32)23(24,25)26)27-16(31)11-29-9-8-15-18(21(29)34)28-22(35)30(20(15)33)10-13-4-6-14(36-3)7-5-13/h4-9,12,17H,10-11H2,1-3H3,(H,27,31)(H,28,35).
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-2,4,8-trioxo-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-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 508.45 g/mol, XLogP of 1.18, 8 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-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 10839361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).