N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H36N6O6 — CID 138538722

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 138538722) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 138538722
• Molecular Formula: C29H36N6O6
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3c(OC)cc(OC)cc3OC)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H36N6O6/c1-9-26(36)31-20-16-21(23(39-6)17-22(20)35(4)13-12-34(2)3)33-29-30-11-10-19(32-29)28(37)27-24(40-7)14-18(38-5)15-25(27)41-8/h9-11,14-17H,1,12-13H2,2-8H3,(H,31,36)(H,30,32,33)
• InChIKey: UIWFFIAOSOMRJS-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 138538722) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3c(OC)cc(OC)cc3OC)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is UIWFFIAOSOMRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6/c1-9-26(36)31-20-16-21(23(39-6)17-22(20)35(4)13-12-34(2)3)33-29-30-11-10-19(32-29)28(37)27-24(40-7)14-18(38-5)15-25(27)41-8/h9-11,14-17H,1,12-13H2,2-8H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 564.64 g/mol, XLogP of 3.61, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 138538722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).