2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

C24H22ClFN6O2 — CID 50914379

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (PubChem CID 50914379) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
• PubChem CID: 50914379
• Molecular Formula: C24H22ClFN6O2
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1COCC2c1ccc(F)cc1
• InChI: InChI=1S/C24H22ClFN6O2/c1-27-23-18-12-34-11-17(14-3-5-15(26)6-4-14)22(18)30-24(31-23)29-16-7-8-19(20(9-16)33-2)32-10-21(25)28-13-32/h3-10,13,17H,11-12H2,1-2H3,(H2,27,29,30,31)
• InChIKey: ZKLROZJNWNPPAX-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (CID 50914379) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1COCC2c1ccc(F)cc1.

What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?

The InChIKey is ZKLROZJNWNPPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-27-23-18-12-34-11-17(14-3-5-15(26)6-4-14)22(18)30-24(31-23)29-16-7-8-19(20(9-16)33-2)32-10-21(25)28-13-32/h3-10,13,17H,11-12H2,1-2H3,(H2,27,29,30,31).

What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 480.93 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 50914379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).