5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one

C20H18ClN11O2 — CID 175527784

About 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one

5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one (PubChem CID 175527784) has the molecular formula C20H18ClN11O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one
• PubChem CID: 175527784
• Molecular Formula: C20H18ClN11O2
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.13
• IUPAC Name: 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one
• SMILES: Cc1noc(-c2c(N)nc(N)nc2NC(C)c2nc3cccc(Cl)c3c(=O)n2-c2cn[nH]c2)n1
• InChI: InChI=1S/C20H18ClN11O2/c1-8(26-16-14(15(22)29-20(23)30-16)18-27-9(2)31-34-18)17-28-12-5-3-4-11(21)13(12)19(33)32(17)10-6-24-25-7-10/h3-8H,1-2H3,(H,24,25)(H5,22,23,26,29,30)
• InChIKey: NQAAZWDIGZSCSZ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 192.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one?

The IUPAC name of 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one (CID 175527784) is 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one.

What is the SMILES notation for 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one?

The canonical SMILES for 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one is Cc1noc(-c2c(N)nc(N)nc2NC(C)c2nc3cccc(Cl)c3c(=O)n2-c2cn[nH]c2)n1.

What is the InChIKey of 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one?

The InChIKey is NQAAZWDIGZSCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN11O2/c1-8(26-16-14(15(22)29-20(23)30-16)18-27-9(2)31-34-18)17-28-12-5-3-4-11(21)13(12)19(33)32(17)10-6-24-25-7-10/h3-8H,1-2H3,(H,24,25)(H5,22,23,26,29,30).

What are the key properties of 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one?

5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one has a molecular weight of 479.89 g/mol, XLogP of 2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 175527784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).