[(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate

C24H31ClN6O8 — CID 166796530

About [(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate

[(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate (PubChem CID 166796530) has the molecular formula C24H31ClN6O8 and a molecular weight of 567.00 g/mol. Its IUPAC name is [(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate.

Molecular Properties

• Compound Name: [(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate
• PubChem CID: 166796530
• Molecular Formula: C24H31ClN6O8
• Molecular Weight: 567.00 g/mol
• Exact Mass: 566.19
• IUPAC Name: [(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate
• SMILES: COc1ccc(CNc2nc(N3CCC[C@H]3COC(=O)CCOCCCO[N+](=O)[O-])ncc2C(N)=O)cc1Cl
• InChI: InChI=1S/C24H31ClN6O8/c1-36-20-6-5-16(12-19(20)25)13-27-23-18(22(26)33)14-28-24(29-23)30-8-2-4-17(30)15-38-21(32)7-11-37-9-3-10-39-31(34)35/h5-6,12,14,17H,2-4,7-11,13,15H2,1H3,(H2,26,33)(H,27,28,29)/t17-/m0/s1
• InChIKey: HJHLIKOATCPDES-KRWDZBQOSA-N
• XLogP: 2.37
• TPSA: 181.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.00
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate?

The IUPAC name of [(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate (CID 166796530) is [(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate.

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

The canonical SMILES for [(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate is COc1ccc(CNc2nc(N3CCC[C@H]3COC(=O)CCOCCCO[N+](=O)[O-])ncc2C(N)=O)cc1Cl.

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

The InChIKey is HJHLIKOATCPDES-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31ClN6O8/c1-36-20-6-5-16(12-19(20)25)13-27-23-18(22(26)33)14-28-24(29-23)30-8-2-4-17(30)15-38-21(32)7-11-37-9-3-10-39-31(34)35/h5-6,12,14,17H,2-4,7-11,13,15H2,1H3,(H2,26,33)(H,27,28,29)/t17-/m0/s1.

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

[(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate has a molecular weight of 567.00 g/mol, XLogP of 2.37, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate is sourced from PubChem (CID 166796530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).