[3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate

C25H22ClN7O6 — CID 175225764

About [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate

[3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate (PubChem CID 175225764) has the molecular formula C25H22ClN7O6 and a molecular weight of 551.95 g/mol. Its IUPAC name is [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate.

Molecular Properties

• Compound Name: [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
• PubChem CID: 175225764
• Molecular Formula: C25H22ClN7O6
• Molecular Weight: 551.95 g/mol
• Exact Mass: 551.13
• IUPAC Name: [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
• SMILES: COc1cc(N2C=CC=CC=C2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(OC(N)=O)ccc2OC)n1
• InChI: InChI=1S/C25H22ClN7O6/c1-37-21-8-7-15(39-24(27)34)11-17(21)29-23-16(26)14-28-25(31-23)30-18-12-20(33(35)36)19(13-22(18)38-2)32-9-5-3-4-6-10-32/h3-14H,1-2H3,(H2,27,34)(H2,28,29,30,31)
• InChIKey: OUIYCMBHCOJACD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 167.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.95
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate?

The IUPAC name of [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate (CID 175225764) is [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate.

What is the SMILES notation for [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate?

The canonical SMILES for [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate is COc1cc(N2C=CC=CC=C2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(OC(N)=O)ccc2OC)n1.

What is the InChIKey of [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate?

The InChIKey is OUIYCMBHCOJACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O6/c1-37-21-8-7-15(39-24(27)34)11-17(21)29-23-16(26)14-28-25(31-23)30-18-12-20(33(35)36)19(13-22(18)38-2)32-9-5-3-4-6-10-32/h3-14H,1-2H3,(H2,27,34)(H2,28,29,30,31).

What are the key properties of [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate?

[3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate has a molecular weight of 551.95 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate is sourced from PubChem (CID 175225764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).