N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide

C28H36N6O4 — CID 155239335

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 155239335) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 155239335
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: CCCOc1ccc(C(=O)c2ccnc(Nc3cc(NC(C)=O)c(N(C)CCN(C)C)cc3OC)n2)cc1
• InChI: InChI=1S/C28H36N6O4/c1-7-16-38-21-10-8-20(9-11-21)27(36)22-12-13-29-28(31-22)32-24-17-23(30-19(2)35)25(18-26(24)37-6)34(5)15-14-33(3)4/h8-13,17-18H,7,14-16H2,1-6H3,(H,30,35)(H,29,31,32)
• InChIKey: PRXWYUUWFCCJMK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 155239335) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide is CCCOc1ccc(C(=O)c2ccnc(Nc3cc(NC(C)=O)c(N(C)CCN(C)C)cc3OC)n2)cc1.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The InChIKey is PRXWYUUWFCCJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-7-16-38-21-10-8-20(9-11-21)27(36)22-12-13-29-28(31-22)32-24-17-23(30-19(2)35)25(18-26(24)37-6)34(5)15-14-33(3)4/h8-13,17-18H,7,14-16H2,1-6H3,(H,30,35)(H,29,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 520.63 g/mol, XLogP of 4.20, 13 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-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 155239335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).