2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C22H18F2N8O2 — CID 90235357

About 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90235357) has the molecular formula C22H18F2N8O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 90235357
• Molecular Formula: C22H18F2N8O2
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.15
• IUPAC Name: 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: COc1cccc2c(=O)n(-c3cc(F)cc(F)c3)c(C(C)Nc3nc(N)nc(N)c3C#N)nc12
• InChI: InChI=1S/C22H18F2N8O2/c1-10(28-19-15(9-25)18(26)30-22(27)31-19)20-29-17-14(4-3-5-16(17)34-2)21(33)32(20)13-7-11(23)6-12(24)8-13/h3-8,10H,1-2H3,(H5,26,27,28,30,31)
• InChIKey: WCAVDLWWUZEOPM-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 157.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90235357) is 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is COc1cccc2c(=O)n(-c3cc(F)cc(F)c3)c(C(C)Nc3nc(N)nc(N)c3C#N)nc12.

What is the InChIKey of 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is WCAVDLWWUZEOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8O2/c1-10(28-19-15(9-25)18(26)30-22(27)31-19)20-29-17-14(4-3-5-16(17)34-2)21(33)32(20)13-7-11(23)6-12(24)8-13/h3-8,10H,1-2H3,(H5,26,27,28,30,31).

What are the key properties of 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 464.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90235357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).