2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C26H21N9O2 — CID 118494025

About 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118494025) has the molecular formula C26H21N9O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 118494025
• Molecular Formula: C26H21N9O2
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.18
• IUPAC Name: 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: COc1cnc(-c2cccc3nc(C(C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)nc1
• InChI: InChI=1S/C26H21N9O2/c1-15(32-22-16(11-27)12-31-26(28)34-22)24-33-20-10-6-9-19(23-29-13-18(37-2)14-30-23)21(20)25(36)35(24)17-7-4-3-5-8-17/h3-10,12-15H,1-2H3,(H3,28,31,32,34)
• InChIKey: CKIHLGVDNSJZOE-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 157.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118494025) is 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is COc1cnc(-c2cccc3nc(C(C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)nc1.

What is the InChIKey of 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is CKIHLGVDNSJZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N9O2/c1-15(32-22-16(11-27)12-31-26(28)34-22)24-33-20-10-6-9-19(23-29-13-18(37-2)14-30-23)21(20)25(36)35(24)17-7-4-3-5-8-17/h3-10,12-15H,1-2H3,(H3,28,31,32,34).

What are the key properties of 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 491.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118494025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).