2-[3-(2-morpholin-4-ylethyl)-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

C27H30F3N5O6 — CID 10793294

IUPAC2-[3-(2-morpholin-4-ylethyl)-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(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H30F3N5O6/c1-16(2)21(23(37)27(28,29)30)31-20(36)15-35-19(17-6-4-3-5-7-17)14-18-22(25(35)39)32-26(40)34(24(18)38)9-8-33-10-12-41-13-11-33/h3-7,14,16,21H,8-13,15H2,1-2H3,(H,31,36)(H,32,40)
InChIKeyUBYXQHGKGLHIOW-UHFFFAOYSA-N
MW577.56 g/mol
LogP1.12
Rot. Bonds9

About 2-[3-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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 10793294) has the molecular formula C27H30F3N5O6 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-[3-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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 CID10793294
Molecular FormulaC27H30F3N5O6
Molecular Weight577.56 g/mol
Exact Mass577.21
IUPAC Name2-[3-(2-morpholin-4-ylethyl)-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(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H30F3N5O6/c1-16(2)21(23(37)27(28,29)30)31-20(36)15-35-19(17-6-4-3-5-7-17)14-18-22(25(35)39)32-26(40)34(24(18)38)9-8-33-10-12-41-13-11-33/h3-7,14,16,21H,8-13,15H2,1-2H3,(H,31,36)(H,32,40)
InChIKeyUBYXQHGKGLHIOW-UHFFFAOYSA-N
XLogP1.12
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-(2-morpholin-4-ylethyl)-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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 10793294) is 2-[3-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[3-(2-morpholin-4-ylethyl)-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 UBYXQHGKGLHIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O6/c1-16(2)21(23(37)27(28,29)30)31-20(36)15-35-19(17-6-4-3-5-7-17)14-18-22(25(35)39)32-26(40)34(24(18)38)9-8-33-10-12-41-13-11-33/h3-7,14,16,21H,8-13,15H2,1-2H3,(H,31,36)(H,32,40).
What are the key properties of 2-[3-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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 577.56 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-morpholin-4-ylethyl)-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 10793294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).