(3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

C22H14Cl2N4O6 — CID 155964165

IUPAC(3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1[N+](=O)[O-])c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H14Cl2N4O6/c23-15-6-14(18(28(32)33)17(24)8-15)11-34-21(30)13-7-16-19(25-9-13)27(22(31)26-20(16)29)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,26,29,31)
InChIKeyWVAVULAESCVHFE-UHFFFAOYSA-N
MW501.28 g/mol
LogP3.71
Rot. Bonds6

About (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

(3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 155964165) has the molecular formula C22H14Cl2N4O6 and a molecular weight of 501.28 g/mol. Its IUPAC name is (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID155964165
Molecular FormulaC22H14Cl2N4O6
Molecular Weight501.28 g/mol
Exact Mass500.03
IUPAC Name(3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1[N+](=O)[O-])c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H14Cl2N4O6/c23-15-6-14(18(28(32)33)17(24)8-15)11-34-21(30)13-7-16-19(25-9-13)27(22(31)26-20(16)29)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,26,29,31)
InChIKeyWVAVULAESCVHFE-UHFFFAOYSA-N
XLogP3.71
TPSA137.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.28
LogP ≤ 53.71
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 155964165) is (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1[N+](=O)[O-])c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WVAVULAESCVHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4O6/c23-15-6-14(18(28(32)33)17(24)8-15)11-34-21(30)13-7-16-19(25-9-13)27(22(31)26-20(16)29)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,26,29,31).
What are the key properties of (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
(3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 501.28 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 155964165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).