N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide

C21H23N5O5 — CID 55922798

About N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide

N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 55922798) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 55922798
• Molecular Formula: C21H23N5O5
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.17
• IUPAC Name: N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
• SMILES: CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc(C(C)C)nc21
• InChI: InChI=1S/C21H23N5O5/c1-5-8-25-18-17(20(28)24-21(25)29)14(10-15(22-18)11(2)3)19(27)23-16-9-13(26(30)31)7-6-12(16)4/h6-7,9-11H,5,8H2,1-4H3,(H,23,27)(H,24,28,29)
• InChIKey: LVIIOSBBRJCEBD-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 139.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide (CID 55922798) is N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide is CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc(C(C)C)nc21.

What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is LVIIOSBBRJCEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-5-8-25-18-17(20(28)24-21(25)29)14(10-15(22-18)11(2)3)19(27)23-16-9-13(26(30)31)7-6-12(16)4/h6-7,9-11H,5,8H2,1-4H3,(H,23,27)(H,24,28,29).

What are the key properties of N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide?

N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-5-nitrophenyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 55922798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).