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

C28H27N5O2 — CID 54583556

IUPACN-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4CO)c3C2)c1
InChIInChI=1S/C28H27N5O2/c1-2-19-7-5-10-22(15-19)30-28(35)33-14-12-25-24(17-33)26(23-11-4-3-8-21(23)18-34)32-27(31-25)20-9-6-13-29-16-20/h3-11,13,15-16,34H,2,12,14,17-18H2,1H3,(H,30,35)
InChIKeyHYGMFNNXCJUIJP-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.85
Rot. Bonds5

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

N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 54583556) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID54583556
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC NameN-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4CO)c3C2)c1
InChIInChI=1S/C28H27N5O2/c1-2-19-7-5-10-22(15-19)30-28(35)33-14-12-25-24(17-33)26(23-11-4-3-8-21(23)18-34)32-27(31-25)20-9-6-13-29-16-20/h3-11,13,15-16,34H,2,12,14,17-18H2,1H3,(H,30,35)
InChIKeyHYGMFNNXCJUIJP-UHFFFAOYSA-N
XLogP4.85
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 54583556) is N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4CO)c3C2)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is HYGMFNNXCJUIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-2-19-7-5-10-22(15-19)30-28(35)33-14-12-25-24(17-33)26(23-11-4-3-8-21(23)18-34)32-27(31-25)20-9-6-13-29-16-20/h3-11,13,15-16,34H,2,12,14,17-18H2,1H3,(H,30,35).
What are the key properties of N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-[2-(hydroxymethyl)phenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 54583556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).