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

C30H27N5O — CID 54585479

IUPAC2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4cccc(C#N)c4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C30H27N5O/c1-3-21-9-7-12-24(17-21)32-30(36)35-15-14-27-26(19-35)28(25-13-5-4-8-20(25)2)34-29(33-27)23-11-6-10-22(16-23)18-31/h4-13,16-17H,3,14-15,19H2,1-2H3,(H,32,36)
InChIKeyBTLTWBJIMQJJAP-UHFFFAOYSA-N
MW473.58 g/mol
LogP6.14
Rot. Bonds4

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

2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 54585479) has the molecular formula C30H27N5O and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID54585479
Molecular FormulaC30H27N5O
Molecular Weight473.58 g/mol
Exact Mass473.22
IUPAC Name2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4cccc(C#N)c4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C30H27N5O/c1-3-21-9-7-12-24(17-21)32-30(36)35-15-14-27-26(19-35)28(25-13-5-4-8-20(25)2)34-29(33-27)23-11-6-10-22(16-23)18-31/h4-13,16-17H,3,14-15,19H2,1-2H3,(H,32,36)
InChIKeyBTLTWBJIMQJJAP-UHFFFAOYSA-N
XLogP6.14
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 54585479) is 2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CCc1cccc(NC(=O)N2CCc3nc(-c4cccc(C#N)c4)nc(-c4ccccc4C)c3C2)c1.
What is the InChIKey of 2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is BTLTWBJIMQJJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O/c1-3-21-9-7-12-24(17-21)32-30(36)35-15-14-27-26(19-35)28(25-13-5-4-8-20(25)2)34-29(33-27)23-11-6-10-22(16-23)18-31/h4-13,16-17H,3,14-15,19H2,1-2H3,(H,32,36).
What are the key properties of 2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 54585479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).