(8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

C26H26ClFN6O — CID 58075460

About (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

(8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine (PubChem CID 58075460) has the molecular formula C26H26ClFN6O and a molecular weight of 492.99 g/mol. Its IUPAC name is (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• PubChem CID: 58075460
• Molecular Formula: C26H26ClFN6O
• Molecular Weight: 492.99 g/mol
• Exact Mass: 492.18
• IUPAC Name: (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• SMILES: COc1cc(Nc2nc3c(c(N(C)C)n2)CCC[C@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C26H26ClFN6O/c1-33(2)25-20-6-4-5-19(16-7-9-17(28)10-8-16)24(20)31-26(32-25)30-18-11-12-21(22(13-18)35-3)34-14-23(27)29-15-34/h7-15,19H,4-6H2,1-3H3,(H,30,31,32)/t19-/m0/s1
• InChIKey: DUXPUNAPQGCUNB-IBGZPJMESA-N
• XLogP: 5.74
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.99
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?

The IUPAC name of (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine (CID 58075460) is (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine.

What is the SMILES notation for (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?

The canonical SMILES for (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine is COc1cc(Nc2nc3c(c(N(C)C)n2)CCC[C@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.

What is the InChIKey of (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?

The InChIKey is DUXPUNAPQGCUNB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26ClFN6O/c1-33(2)25-20-6-4-5-19(16-7-9-17(28)10-8-16)24(20)31-26(32-25)30-18-11-12-21(22(13-18)35-3)34-14-23(27)29-15-34/h7-15,19H,4-6H2,1-3H3,(H,30,31,32)/t19-/m0/s1.

What are the key properties of (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?

(8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine has a molecular weight of 492.99 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine is sourced from PubChem (CID 58075460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).