N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide

C31H33FN4O4 — CID 167602197

IUPACN-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
SMILESCc1ccc(Cc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(C(=O)NC(C)(C)C)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C31H33FN4O4/c1-17-10-11-19(23(32)14-17)16-24-25-26(18(2)28(38)34(24)6)35(30(40)36(29(25)39)21-12-13-21)22-9-7-8-20(15-22)27(37)33-31(3,4)5/h7-11,14-15,21H,12-13,16H2,1-6H3,(H,33,37)
InChIKeyJWWUETZHALVWFR-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.06
Rot. Bonds5

About N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide

N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide (PubChem CID 167602197) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
PubChem CID167602197
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC NameN-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
SMILESCc1ccc(Cc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(C(=O)NC(C)(C)C)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C31H33FN4O4/c1-17-10-11-19(23(32)14-17)16-24-25-26(18(2)28(38)34(24)6)35(30(40)36(29(25)39)21-12-13-21)22-9-7-8-20(15-22)27(37)33-31(3,4)5/h7-11,14-15,21H,12-13,16H2,1-6H3,(H,33,37)
InChIKeyJWWUETZHALVWFR-UHFFFAOYSA-N
XLogP4.06
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide with MolForge

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Related Compounds

3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
CID 157162721
[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid
CID 155000549
N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
CID 126538316
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
CID 162531511
4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid
CID 126537779
3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
CID 126538399
N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
CID 129029621
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide
CID 126537845
2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
CID 170418326
3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
CID 147159376
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide
CID 145309639
3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine
CID 170115179

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?
The IUPAC name of N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide (CID 167602197) is N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?
The canonical SMILES for N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide is Cc1ccc(Cc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(C(=O)NC(C)(C)C)c4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?
The InChIKey is JWWUETZHALVWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-17-10-11-19(23(32)14-17)16-24-25-26(18(2)28(38)34(24)6)35(30(40)36(29(25)39)21-12-13-21)22-9-7-8-20(15-22)27(37)33-31(3,4)5/h7-11,14-15,21H,12-13,16H2,1-6H3,(H,33,37).
What are the key properties of N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?
N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide has a molecular weight of 544.63 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-cyclopropyl-5-[(2-fluoro-4-methylphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide is sourced from PubChem (CID 167602197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).