[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate

C30H37ClN8O8 — CID 174232493

About [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate

[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate (PubChem CID 174232493) has the molecular formula C30H37ClN8O8 and a molecular weight of 673.13 g/mol. Its IUPAC name is [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate.

Molecular Properties

• Compound Name: [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate
• PubChem CID: 174232493
• Molecular Formula: C30H37ClN8O8
• Molecular Weight: 673.13 g/mol
• Exact Mass: 672.24
• IUPAC Name: [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate
• SMILES: COc1ccc(CNc2nc(N3CCCC3COC(=O)OCCCCCCO[N+](=O)[O-])ncc2C(=O)N(C)c2ncccn2)cc1Cl
• InChI: InChI=1S/C30H37ClN8O8/c1-37(28-32-12-8-13-33-28)27(40)23-19-35-29(36-26(23)34-18-21-10-11-25(44-2)24(31)17-21)38-14-7-9-22(38)20-46-30(41)45-15-5-3-4-6-16-47-39(42)43/h8,10-13,17,19,22H,3-7,9,14-16,18,20H2,1-2H3,(H,34,35,36)
• InChIKey: BFAADPSQVCIJRN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 184.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.13
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate?

The IUPAC name of [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate (CID 174232493) is [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate.

What is the SMILES notation for [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate?

The canonical SMILES for [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate is COc1ccc(CNc2nc(N3CCCC3COC(=O)OCCCCCCO[N+](=O)[O-])ncc2C(=O)N(C)c2ncccn2)cc1Cl.

What is the InChIKey of [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate?

The InChIKey is BFAADPSQVCIJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN8O8/c1-37(28-32-12-8-13-33-28)27(40)23-19-35-29(36-26(23)34-18-21-10-11-25(44-2)24(31)17-21)38-14-7-9-22(38)20-46-30(41)45-15-5-3-4-6-16-47-39(42)43/h8,10-13,17,19,22H,3-7,9,14-16,18,20H2,1-2H3,(H,34,35,36).

What are the key properties of [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate?

[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate has a molecular weight of 673.13 g/mol, XLogP of 4.71, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate is sourced from PubChem (CID 174232493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).