6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride

C36H42ClN5O5 — CID 161345922

IUPAC6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(OC(C)C)c(OC(C)C)cc23)c1.CC(C)Oc1cc2nc[nH]c(=O)c2cc1OC(C)C.Cl
InChIInChI=1S/C22H23N3O2.C14H18N2O3.ClH/c1-6-16-8-7-9-17(10-16)25-22-18-11-20(26-14(2)3)21(27-15(4)5)12-19(18)23-13-24-22;1-8(2)18-12-5-10-11(15-7-16-14(10)17)6-13(12)19-9(3)4;/h1,7-15H,2-5H3,(H,23,24,25);5-9H,1-4H3,(H,15,16,17);1H
InChIKeyVNHBLYREKBNZGR-UHFFFAOYSA-N
MW660.22 g/mol
LogP7.85
Rot. Bonds10

About 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride

6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride (PubChem CID 161345922) has the molecular formula C36H42ClN5O5 and a molecular weight of 660.22 g/mol. Its IUPAC name is 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride
PubChem CID161345922
Molecular FormulaC36H42ClN5O5
Molecular Weight660.22 g/mol
Exact Mass659.29
IUPAC Name6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(OC(C)C)c(OC(C)C)cc23)c1.CC(C)Oc1cc2nc[nH]c(=O)c2cc1OC(C)C.Cl
InChIInChI=1S/C22H23N3O2.C14H18N2O3.ClH/c1-6-16-8-7-9-17(10-16)25-22-18-11-20(26-14(2)3)21(27-15(4)5)12-19(18)23-13-24-22;1-8(2)18-12-5-10-11(15-7-16-14(10)17)6-13(12)19-9(3)4;/h1,7-15H,2-5H3,(H,23,24,25);5-9H,1-4H3,(H,15,16,17);1H
InChIKeyVNHBLYREKBNZGR-UHFFFAOYSA-N
XLogP7.85
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.22
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride
CID 162217910
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
CID 122446160
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
CID 154677809
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055

Frequently Asked Questions

What is the IUPAC name of 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride?
The IUPAC name of 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride (CID 161345922) is 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride?
The canonical SMILES for 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride is C#Cc1cccc(Nc2ncnc3cc(OC(C)C)c(OC(C)C)cc23)c1.CC(C)Oc1cc2nc[nH]c(=O)c2cc1OC(C)C.Cl.
What is the InChIKey of 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride?
The InChIKey is VNHBLYREKBNZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C14H18N2O3.ClH/c1-6-16-8-7-9-17(10-16)25-22-18-11-20(26-14(2)3)21(27-15(4)5)12-19(18)23-13-24-22;1-8(2)18-12-5-10-11(15-7-16-14(10)17)6-13(12)19-9(3)4;/h1,7-15H,2-5H3,(H,23,24,25);5-9H,1-4H3,(H,15,16,17);1H.
What are the key properties of 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride?
6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride has a molecular weight of 660.22 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-di(propan-2-yloxy)-3H-quinazolin-4-one;N-(3-ethynylphenyl)-6,7-di(propan-2-yloxy)quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 161345922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).