[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate

C27H31ClN8O8 — CID 174232489

About [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate

[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate (PubChem CID 174232489) has the molecular formula C27H31ClN8O8 and a molecular weight of 631.05 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 2-(2-nitrooxyethoxy)acetate.

Molecular Properties

• Compound Name: [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate
• PubChem CID: 174232489
• Molecular Formula: C27H31ClN8O8
• Molecular Weight: 631.05 g/mol
• Exact Mass: 630.20
• IUPAC Name: [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate
• SMILES: COc1ccc(CNc2nc(N3CCCC3COC(=O)COCCO[N+](=O)[O-])ncc2C(=O)N(C)c2ncccn2)cc1Cl
• InChI: InChI=1S/C27H31ClN8O8/c1-34(26-29-8-4-9-30-26)25(38)20-15-32-27(33-24(20)31-14-18-6-7-22(41-2)21(28)13-18)35-10-3-5-19(35)16-43-23(37)17-42-11-12-44-36(39)40/h4,6-9,13,15,19H,3,5,10-12,14,16-17H2,1-2H3,(H,31,32,33)
• InChIKey: ZSZOCBQDGWYXHN-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 184.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.05
LogP ≤ 5	2.55
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 2-(2-nitrooxyethoxy)acetate?

The IUPAC name of [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate (CID 174232489) is [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate.

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 2-(2-nitrooxyethoxy)acetate?

The canonical SMILES for [1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate is COc1ccc(CNc2nc(N3CCCC3COC(=O)COCCO[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 2-(2-nitrooxyethoxy)acetate?

The InChIKey is ZSZOCBQDGWYXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O8/c1-34(26-29-8-4-9-30-26)25(38)20-15-32-27(33-24(20)31-14-18-6-7-22(41-2)21(28)13-18)35-10-3-5-19(35)16-43-23(37)17-42-11-12-44-36(39)40/h4,6-9,13,15,19H,3,5,10-12,14,16-17H2,1-2H3,(H,31,32,33).

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 2-(2-nitrooxyethoxy)acetate?

[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate has a molecular weight of 631.05 g/mol, XLogP of 2.55, 15 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 2-(2-nitrooxyethoxy)acetate is sourced from PubChem (CID 174232489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).