N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C29H27FN4O — CID 54586445

IUPACN-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4cccc(F)c4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C29H27FN4O/c1-3-20-9-6-12-23(16-20)31-29(35)34-15-14-26-25(18-34)27(24-13-5-4-8-19(24)2)33-28(32-26)21-10-7-11-22(30)17-21/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,31,35)
InChIKeyXNLMZQXQHOWWMI-UHFFFAOYSA-N
MW466.56 g/mol
LogP6.41
Rot. Bonds4

About N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 54586445) has the molecular formula C29H27FN4O and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID54586445
Molecular FormulaC29H27FN4O
Molecular Weight466.56 g/mol
Exact Mass466.22
IUPAC NameN-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4cccc(F)c4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C29H27FN4O/c1-3-20-9-6-12-23(16-20)31-29(35)34-15-14-26-25(18-34)27(24-13-5-4-8-19(24)2)33-28(32-26)21-10-7-11-22(30)17-21/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,31,35)
InChIKeyXNLMZQXQHOWWMI-UHFFFAOYSA-N
XLogP6.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 54586445) is N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CCc1cccc(NC(=O)N2CCc3nc(-c4cccc(F)c4)nc(-c4ccccc4C)c3C2)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is XNLMZQXQHOWWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O/c1-3-20-9-6-12-23(16-20)31-29(35)34-15-14-26-25(18-34)27(24-13-5-4-8-19(24)2)33-28(32-26)21-10-7-11-22(30)17-21/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,31,35).
What are the key properties of N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 54586445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).