1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea

C29H38N8O4 — CID 144980998

About 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea (PubChem CID 144980998) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
• PubChem CID: 144980998
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
• SMILES: C/C=C(\c1ccccc1CC)c1nc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)ncc1NC(=O)NC
• InChI: InChI=1S/C29H38N8O4/c1-8-19-12-10-11-13-21(19)20(9-2)27-23(33-29(38)30-3)18-31-28(34-27)32-22-16-25(37(39)40)24(17-26(22)41-7)36(6)15-14-35(4)5/h9-13,16-18H,8,14-15H2,1-7H3,(H2,30,33,38)(H,31,32,34)/b20-9+
• InChIKey: SVKFQKUPHMXRBO-AWQFTUOYSA-N
• XLogP: 4.90
• TPSA: 137.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea?

The IUPAC name of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea (CID 144980998) is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea.

What is the SMILES notation for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea?

The canonical SMILES for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea is C/C=C(\c1ccccc1CC)c1nc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)ncc1NC(=O)NC.

What is the InChIKey of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea?

The InChIKey is SVKFQKUPHMXRBO-AWQFTUOYSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-8-19-12-10-11-13-21(19)20(9-2)27-23(33-29(38)30-3)18-31-28(34-27)32-22-16-25(37(39)40)24(17-26(22)41-7)36(6)15-14-35(4)5/h9-13,16-18H,8,14-15H2,1-7H3,(H2,30,33,38)(H,31,32,34)/b20-9+.

What are the key properties of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea?

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea has a molecular weight of 562.68 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea is sourced from PubChem (CID 144980998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).