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

C26H26ClFN6O2 — CID 50914528

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-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]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (PubChem CID 50914528) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-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]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
• PubChem CID: 50914528
• Molecular Formula: C26H26ClFN6O2
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
• SMILES: CCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1COCC2c1ccc(F)cc1
• InChI: InChI=1S/C26H26ClFN6O2/c1-4-33(2)25-20-14-36-13-19(16-5-7-17(28)8-6-16)24(20)31-26(32-25)30-18-9-10-21(22(11-18)35-3)34-12-23(27)29-15-34/h5-12,15,19H,4,13-14H2,1-3H3,(H,30,31,32)
• InChIKey: XZHJOZYQFJTQKC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-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]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (CID 50914528) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-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]-4-N-ethyl-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]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is CCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1COCC2c1ccc(F)cc1.

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

The InChIKey is XZHJOZYQFJTQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-4-33(2)25-20-14-36-13-19(16-5-7-17(28)8-6-16)24(20)31-26(32-25)30-18-9-10-21(22(11-18)35-3)34-12-23(27)29-15-34/h5-12,15,19H,4,13-14H2,1-3H3,(H,30,31,32).

What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-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]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 508.99 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 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]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 50914528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).