benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate

C28H35N7O4 — CID 121426121

About benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate

benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate (PubChem CID 121426121) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate
• PubChem CID: 121426121
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N(C)C(=O)OCc3ccccc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H35N7O4/c1-7-26(36)30-21-17-22(24(38-6)18-23(21)34(4)16-15-33(2)3)31-27-29-14-13-25(32-27)35(5)28(37)39-19-20-11-9-8-10-12-20/h7-14,17-18H,1,15-16,19H2,2-6H3,(H,30,36)(H,29,31,32)
• InChIKey: KXXKPSCGIFSFBQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate (CID 121426121) is benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate is C=CC(=O)Nc1cc(Nc2nccc(N(C)C(=O)OCc3ccccc3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate?

The InChIKey is KXXKPSCGIFSFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-7-26(36)30-21-17-22(24(38-6)18-23(21)34(4)16-15-33(2)3)31-27-29-14-13-25(32-27)35(5)28(37)39-19-20-11-9-8-10-12-20/h7-14,17-18H,1,15-16,19H2,2-6H3,(H,30,36)(H,29,31,32).

What are the key properties of benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate?

benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 533.63 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 121426121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).