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

C20H15N5O4 — CID 16952061

IUPAC1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2ncccc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1
InChIInChI=1S/C20H15N5O4/c26-19-18-17(5-2-8-22-18)23(13-15-3-1-4-16(11-15)25(28)29)20(27)24(19)12-14-6-9-21-10-7-14/h1-11H,12-13H2
InChIKeyZOUCCIFAUOLMQE-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.96
Rot. Bonds5

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

1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 16952061) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID16952061
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2ncccc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1
InChIInChI=1S/C20H15N5O4/c26-19-18-17(5-2-8-22-18)23(13-15-3-1-4-16(11-15)25(28)29)20(27)24(19)12-14-6-9-21-10-7-14/h1-11H,12-13H2
InChIKeyZOUCCIFAUOLMQE-UHFFFAOYSA-N
XLogP1.96
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 41240408
1-[(3-nitrophenyl)methyl]-3H-imidazo[4,5-b]pyridin-2-one
CID 83290800
3-[(4-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569435
3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569534
3-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)imidazo[4,5-b]pyridin-2-one
CID 139932468
1-[(3-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16951818
1-[(3-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16841979
1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16951955
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 41233466
1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 41240417
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
3-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569438

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione (CID 16952061) is 1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione is O=c1c2ncccc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZOUCCIFAUOLMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4/c26-19-18-17(5-2-8-22-18)23(13-15-3-1-4-16(11-15)25(28)29)20(27)24(19)12-14-6-9-21-10-7-14/h1-11H,12-13H2.
What are the key properties of 1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 389.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16952061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).