[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol

C25H25ClN6O4 — CID 129214674

About [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol

[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol (PubChem CID 129214674) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol
• PubChem CID: 129214674
• Molecular Formula: C25H25ClN6O4
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.16
• IUPAC Name: [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol
• SMILES: OCC1(CO)COC(NC2=CC3C(Nc4ccc(OCc5ccccn5)c(Cl)c4)=NC=NC3C=C2)=N1
• InChI: InChI=1S/C25H25ClN6O4/c26-20-10-17(5-7-22(20)35-11-18-3-1-2-8-27-18)30-23-19-9-16(4-6-21(19)28-15-29-23)31-24-32-25(12-33,13-34)14-36-24/h1-10,15,19,21,33-34H,11-14H2,(H,31,32)(H,28,29,30)
• InChIKey: ZJKPZTLFEPIHQT-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 132.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol?

The IUPAC name of [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol (CID 129214674) is [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol.

What is the SMILES notation for [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol?

The canonical SMILES for [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol is OCC1(CO)COC(NC2=CC3C(Nc4ccc(OCc5ccccn5)c(Cl)c4)=NC=NC3C=C2)=N1.

What is the InChIKey of [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol?

The InChIKey is ZJKPZTLFEPIHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4/c26-20-10-17(5-7-22(20)35-11-18-3-1-2-8-27-18)30-23-19-9-16(4-6-21(19)28-15-29-23)31-24-32-25(12-33,13-34)14-36-24/h1-10,15,19,21,33-34H,11-14H2,(H,31,32)(H,28,29,30).

What are the key properties of [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol?

[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol has a molecular weight of 508.97 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-4a,8a-dihydroquinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 129214674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).