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

C27H26N6O — CID 25157642

IUPACN-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4cncnc4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C27H26N6O/c1-3-19-8-6-9-21(13-19)30-27(34)33-12-11-24-23(16-33)25(22-10-5-4-7-18(22)2)32-26(31-24)20-14-28-17-29-15-20/h4-10,13-15,17H,3,11-12,16H2,1-2H3,(H,30,34)
InChIKeyWBFZANJQMLFGOG-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.06
Rot. Bonds4

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

N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 25157642) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID25157642
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC NameN-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4cncnc4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C27H26N6O/c1-3-19-8-6-9-21(13-19)30-27(34)33-12-11-24-23(16-33)25(22-10-5-4-7-18(22)2)32-26(31-24)20-14-28-17-29-15-20/h4-10,13-15,17H,3,11-12,16H2,1-2H3,(H,30,34)
InChIKeyWBFZANJQMLFGOG-UHFFFAOYSA-N
XLogP5.06
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 25157642) is N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CCc1cccc(NC(=O)N2CCc3nc(-c4cncnc4)nc(-c4ccccc4C)c3C2)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is WBFZANJQMLFGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-3-19-8-6-9-21(13-19)30-27(34)33-12-11-24-23(16-33)25(22-10-5-4-7-18(22)2)32-26(31-24)20-14-28-17-29-15-20/h4-10,13-15,17H,3,11-12,16H2,1-2H3,(H,30,34).
What are the key properties of N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 25157642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).