1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione

C25H24N6O3 — CID 16951990

IUPAC1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H24N6O3/c32-22(29-15-13-28(14-16-29)20-5-2-1-3-6-20)18-30-21-7-4-10-27-23(21)24(33)31(25(30)34)17-19-8-11-26-12-9-19/h1-12H,13-18H2
InChIKeyLPTUZOQJTPYICN-UHFFFAOYSA-N
MW456.51 g/mol
LogP1.35
Rot. Bonds5

About 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione

1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 16951990) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID16951990
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H24N6O3/c32-22(29-15-13-28(14-16-29)20-5-2-1-3-6-20)18-30-21-7-4-10-27-23(21)24(33)31(25(30)34)17-19-8-11-26-12-9-19/h1-12H,13-18H2
InChIKeyLPTUZOQJTPYICN-UHFFFAOYSA-N
XLogP1.35
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569481
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 27558243
2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951992
ethyl 4-[2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]piperazine-1-carboxylate
CID 41240392
1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16951955
3-[(4-fluorophenyl)methyl]-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione
CID 46861002
N-benzyl-2-(3-benzyl-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetamide
CID 41233357
2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 16952038
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16952012
3-benzyl-1-(2-phenylethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 41233408
N-(2,5-dichlorophenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951972
3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569482

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione (CID 16951990) is 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione is O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is LPTUZOQJTPYICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c32-22(29-15-13-28(14-16-29)20-5-2-1-3-6-20)18-30-21-7-4-10-27-23(21)24(33)31(25(30)34)17-19-8-11-26-12-9-19/h1-12H,13-18H2.
What are the key properties of 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 456.51 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16951990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).