4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride

C22H22ClN5O — CID 177313835

IUPAC4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESCOc1ccc2c(c1)CCC1=C2NC(N)=NC1c1ccc(-n2ccnc2)cc1.Cl
InChIInChI=1S/C22H21N5O.ClH/c1-28-17-7-9-18-15(12-17)4-8-19-20(25-22(23)26-21(18)19)14-2-5-16(6-3-14)27-11-10-24-13-27;/h2-3,5-7,9-13,20H,4,8H2,1H3,(H3,23,25,26);1H
InChIKeyJITZGJNANIEHOU-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.62
Rot. Bonds3

About 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride

4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride (PubChem CID 177313835) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride
PubChem CID177313835
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESCOc1ccc2c(c1)CCC1=C2NC(N)=NC1c1ccc(-n2ccnc2)cc1.Cl
InChIInChI=1S/C22H21N5O.ClH/c1-28-17-7-9-18-15(12-17)4-8-19-20(25-22(23)26-21(18)19)14-2-5-16(6-3-14)27-11-10-24-13-27;/h2-3,5-7,9-13,20H,4,8H2,1H3,(H3,23,25,26);1H
InChIKeyJITZGJNANIEHOU-UHFFFAOYSA-N
XLogP3.62
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride?
The IUPAC name of 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride (CID 177313835) is 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride.
What is the SMILES notation for 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride?
The canonical SMILES for 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride is COc1ccc2c(c1)CCC1=C2NC(N)=NC1c1ccc(-n2ccnc2)cc1.Cl.
What is the InChIKey of 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride?
The InChIKey is JITZGJNANIEHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O.ClH/c1-28-17-7-9-18-15(12-17)4-8-19-20(25-22(23)26-21(18)19)14-2-5-16(6-3-14)27-11-10-24-13-27;/h2-3,5-7,9-13,20H,4,8H2,1H3,(H3,23,25,26);1H.
What are the key properties of 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride?
4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride has a molecular weight of 407.91 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 177313835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).