[4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate

C32H30N8O6 — CID 143266590

About [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate

[4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate (PubChem CID 143266590) has the molecular formula C32H30N8O6 and a molecular weight of 622.64 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate.

Molecular Properties

• Compound Name: [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate
• PubChem CID: 143266590
• Molecular Formula: C32H30N8O6
• Molecular Weight: 622.64 g/mol
• Exact Mass: 622.23
• IUPAC Name: [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate
• SMILES: Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3C3=NNN(C(=O)OCc4ccc(CO[N+](=O)[O-])cc4)N3)cc1)C(=O)CC2
• InChI: InChI=1S/C32H30N8O6/c1-20-26-15-16-29(41)38(31(26)34-21(2)33-20)17-22-11-13-25(14-12-22)27-5-3-4-6-28(27)30-35-37-39(36-30)32(42)45-18-23-7-9-24(10-8-23)19-46-40(43)44/h3-14,37H,15-19H2,1-2H3,(H,35,36)
• InChIKey: IACYPKGILDCRJR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 164.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate?

The IUPAC name of [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate (CID 143266590) is [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate.

What is the SMILES notation for [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate?

The canonical SMILES for [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate is Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3C3=NNN(C(=O)OCc4ccc(CO[N+](=O)[O-])cc4)N3)cc1)C(=O)CC2.

What is the InChIKey of [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate?

The InChIKey is IACYPKGILDCRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O6/c1-20-26-15-16-29(41)38(31(26)34-21(2)33-20)17-22-11-13-25(14-12-22)27-5-3-4-6-28(27)30-35-37-39(36-30)32(42)45-18-23-7-9-24(10-8-23)19-46-40(43)44/h3-14,37H,15-19H2,1-2H3,(H,35,36).

What are the key properties of [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate?

[4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate has a molecular weight of 622.64 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(nitrooxymethyl)phenyl]methyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]-1,3-dihydrotetrazole-2-carboxylate is sourced from PubChem (CID 143266590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).