ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine

C26H28FN5O — CID 161353726

IUPACethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCCO.Cc1cn(-c2ccc(Nc3ncc4c(n3)C(c3ccccc3)CCC4)cc2F)cn1
InChIInChI=1S/C24H22FN5.C2H6O/c1-16-14-30(15-27-16)22-11-10-19(12-21(22)25)28-24-26-13-18-8-5-9-20(23(18)29-24)17-6-3-2-4-7-17;1-2-3/h2-4,6-7,10-15,20H,5,8-9H2,1H3,(H,26,28,29);3H,2H2,1H3
InChIKeyVOGINZDFIZJTBI-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.32
Rot. Bonds4

About ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine

ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 161353726) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound Nameethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID161353726
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Nameethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCCO.Cc1cn(-c2ccc(Nc3ncc4c(n3)C(c3ccccc3)CCC4)cc2F)cn1
InChIInChI=1S/C24H22FN5.C2H6O/c1-16-14-30(15-27-16)22-11-10-19(12-21(22)25)28-24-26-13-18-8-5-9-20(23(18)29-24)17-6-3-2-4-7-17;1-2-3/h2-4,6-7,10-15,20H,5,8-9H2,1H3,(H,26,28,29);3H,2H2,1H3
InChIKeyVOGINZDFIZJTBI-UHFFFAOYSA-N
XLogP5.32
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine (CID 161353726) is ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine is CCO.Cc1cn(-c2ccc(Nc3ncc4c(n3)C(c3ccccc3)CCC4)cc2F)cn1.
What is the InChIKey of ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is VOGINZDFIZJTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5.C2H6O/c1-16-14-30(15-27-16)22-11-10-19(12-21(22)25)28-24-26-13-18-8-5-9-20(23(18)29-24)17-6-3-2-4-7-17;1-2-3/h2-4,6-7,10-15,20H,5,8-9H2,1H3,(H,26,28,29);3H,2H2,1H3.
What are the key properties of ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine?
ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 445.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 161353726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).