2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate

C27H31N7O4 — CID 134303470

About 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate

2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate (PubChem CID 134303470) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
• PubChem CID: 134303470
• Molecular Formula: C27H31N7O4
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.24
• IUPAC Name: 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
• SMILES: CNC(=O)OCCN(C)c1cc(OC)c(Nc2nccc(-c3c4n(c5ccccc35)CCOC4)n2)cc1N
• InChI: InChI=1S/C27H31N7O4/c1-29-27(35)38-13-10-33(2)22-15-24(36-3)20(14-18(22)28)32-26-30-9-8-19(31-26)25-17-6-4-5-7-21(17)34-11-12-37-16-23(25)34/h4-9,14-15H,10-13,16,28H2,1-3H3,(H,29,35)(H,30,31,32)
• InChIKey: TWEKIOQRULZRRD-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate?

The IUPAC name of 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate (CID 134303470) is 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate?

The canonical SMILES for 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate is CNC(=O)OCCN(C)c1cc(OC)c(Nc2nccc(-c3c4n(c5ccccc35)CCOC4)n2)cc1N.

What is the InChIKey of 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate?

The InChIKey is TWEKIOQRULZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-29-27(35)38-13-10-33(2)22-15-24(36-3)20(14-18(22)28)32-26-30-9-8-19(31-26)25-17-6-4-5-7-21(17)34-11-12-37-16-23(25)34/h4-9,14-15H,10-13,16,28H2,1-3H3,(H,29,35)(H,30,31,32).

What are the key properties of 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate?

2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate has a molecular weight of 517.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate is sourced from PubChem (CID 134303470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).