ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride

C25H36ClN7O5 — CID 162308948

About ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride

ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride (PubChem CID 162308948) has the molecular formula C25H36ClN7O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride
• PubChem CID: 162308948
• Molecular Formula: C25H36ClN7O5
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.25
• IUPAC Name: ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride
• SMILES: CCCN(C)C(=O)c1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(CN3CCCC3)cc2)n1.Cl
• InChI: InChI=1S/C25H35N7O5.ClH/c1-4-12-29(3)25(34)23-27-22(26)21(32(35)36)24(28-23)31(17-20(33)37-5-2)16-19-10-8-18(9-11-19)15-30-13-6-7-14-30;/h8-11H,4-7,12-17H2,1-3H3,(H2,26,27,28);1H
• InChIKey: WVGVFIMOWVOAHQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 148.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride?

The IUPAC name of ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride (CID 162308948) is ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride is CCCN(C)C(=O)c1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(CN3CCCC3)cc2)n1.Cl.

What is the InChIKey of ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride?

The InChIKey is WVGVFIMOWVOAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O5.ClH/c1-4-12-29(3)25(34)23-27-22(26)21(32(35)36)24(28-23)31(17-20(33)37-5-2)16-19-10-8-18(9-11-19)15-30-13-6-7-14-30;/h8-11H,4-7,12-17H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride?

ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride has a molecular weight of 550.06 g/mol, XLogP of 3.04, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride is sourced from PubChem (CID 162308948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).