N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C26H31N7O4 — CID 155229912

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155229912) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155229912
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Cc3cccc([N+](=O)[O-])c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H31N7O4/c1-6-25(34)29-21-16-22(24(37-5)17-23(21)32(4)13-12-31(2)3)30-26-27-11-10-19(28-26)14-18-8-7-9-20(15-18)33(35)36/h6-11,15-17H,1,12-14H2,2-5H3,(H,29,34)(H,27,28,30)
• InChIKey: LJIDONNKHMBDPH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 125.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 155229912) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Cc3cccc([N+](=O)[O-])c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LJIDONNKHMBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-6-25(34)29-21-16-22(24(37-5)17-23(21)32(4)13-12-31(2)3)30-26-27-11-10-19(28-26)14-18-8-7-9-20(15-18)33(35)36/h6-11,15-17H,1,12-14H2,2-5H3,(H,29,34)(H,27,28,30).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 505.58 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155229912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).