1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione

C22H18N4O3 — CID 16951955

IUPAC1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C22H18N4O3/c1-15-4-6-17(7-5-15)19(27)14-25-18-3-2-10-24-20(18)21(28)26(22(25)29)13-16-8-11-23-12-9-16/h2-12H,13-14H2,1H3
InChIKeyDQMJYZVHPKPGJP-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.19
Rot. Bonds5

About 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione

1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 16951955) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID16951955
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C22H18N4O3/c1-15-4-6-17(7-5-15)19(27)14-25-18-3-2-10-24-20(18)21(28)26(22(25)29)13-16-8-11-23-12-9-16/h2-12H,13-14H2,1H3
InChIKeyDQMJYZVHPKPGJP-UHFFFAOYSA-N
XLogP2.19
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione (CID 16951955) is 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione is Cc1ccc(C(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DQMJYZVHPKPGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-15-4-6-17(7-5-15)19(27)14-25-18-3-2-10-24-20(18)21(28)26(22(25)29)13-16-8-11-23-12-9-16/h2-12H,13-14H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 386.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16951955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).