N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine

C26H27ClN6O2 — CID 175097331

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine (PubChem CID 175097331) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine
• PubChem CID: 175097331
• Molecular Formula: C26H27ClN6O2
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.19
• IUPAC Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine
• SMILES: CCNC(C)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
• InChI: InChI=1S/C26H27ClN6O2/c1-3-28-17(2)33-12-13-34-25-22(33)9-8-21-24(25)26(31-16-30-21)32-18-7-10-23(20(27)14-18)35-15-19-6-4-5-11-29-19/h4-11,14,16-17,28H,3,12-13,15H2,1-2H3,(H,30,31,32)
• InChIKey: LVHJIIDUOYTZIQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine?

The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine (CID 175097331) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine.

What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine?

The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine is CCNC(C)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21.

What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine?

The InChIKey is LVHJIIDUOYTZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-3-28-17(2)33-12-13-34-25-22(33)9-8-21-24(25)26(31-16-30-21)32-18-7-10-23(20(27)14-18)35-15-19-6-4-5-11-29-19/h4-11,14,16-17,28H,3,12-13,15H2,1-2H3,(H,30,31,32).

What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine?

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine has a molecular weight of 491.00 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine is sourced from PubChem (CID 175097331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).