6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C23H22N4O2 — CID 22509220

IUPAC6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(C#CCN2CCc3ncn(Cc4ccncc4)c(=O)c3C2)cc1
InChIInChI=1S/C23H22N4O2/c1-29-20-6-4-18(5-7-20)3-2-13-26-14-10-22-21(16-26)23(28)27(17-25-22)15-19-8-11-24-12-9-19/h4-9,11-12,17H,10,13-16H2,1H3
InChIKeyMHWKFNSQNPJCOY-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.11
Rot. Bonds4

About 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509220) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID22509220
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(C#CCN2CCc3ncn(Cc4ccncc4)c(=O)c3C2)cc1
InChIInChI=1S/C23H22N4O2/c1-29-20-6-4-18(5-7-20)3-2-13-26-14-10-22-21(16-26)23(28)27(17-25-22)15-19-8-11-24-12-9-19/h4-9,11-12,17H,10,13-16H2,1H3
InChIKeyMHWKFNSQNPJCOY-UHFFFAOYSA-N
XLogP2.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 22509220) is 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COc1ccc(C#CCN2CCc3ncn(Cc4ccncc4)c(=O)c3C2)cc1.
What is the InChIKey of 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MHWKFNSQNPJCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-29-20-6-4-18(5-7-20)3-2-13-26-14-10-22-21(16-26)23(28)27(17-25-22)15-19-8-11-24-12-9-19/h4-9,11-12,17H,10,13-16H2,1H3.
What are the key properties of 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 386.46 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).