1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride

C25H35Cl3N4O2 — CID 22997445

IUPAC1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride
SMILESCCCCC(Nc1nc(-c2ccc(Cl)cc2)nc2cc(OC)c(OC)cc12)N(CC)CC.Cl.Cl
InChIInChI=1S/C25H33ClN4O2.2ClH/c1-6-9-10-23(30(7-2)8-3)28-25-19-15-21(31-4)22(32-5)16-20(19)27-24(29-25)17-11-13-18(26)14-12-17;;/h11-16,23H,6-10H2,1-5H3,(H,27,28,29);2*1H
InChIKeyPSXWXDOFYHAXGA-UHFFFAOYSA-N
MW529.94 g/mol
LogP7.08
Rot. Bonds11

About 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride

1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride (PubChem CID 22997445) has the molecular formula C25H35Cl3N4O2 and a molecular weight of 529.94 g/mol. Its IUPAC name is 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride
PubChem CID22997445
Molecular FormulaC25H35Cl3N4O2
Molecular Weight529.94 g/mol
Exact Mass528.18
IUPAC Name1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride
SMILESCCCCC(Nc1nc(-c2ccc(Cl)cc2)nc2cc(OC)c(OC)cc12)N(CC)CC.Cl.Cl
InChIInChI=1S/C25H33ClN4O2.2ClH/c1-6-9-10-23(30(7-2)8-3)28-25-19-15-21(31-4)22(32-5)16-20(19)27-24(29-25)17-11-13-18(26)14-12-17;;/h11-16,23H,6-10H2,1-5H3,(H,27,28,29);2*1H
InChIKeyPSXWXDOFYHAXGA-UHFFFAOYSA-N
XLogP7.08
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.94
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-6,7-dimethoxy-N,N-dimethylquinazolin-4-amine
CID 22997395
4-N-[7-chloro-2-[4-(4-chlorophenyl)phenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 68861292
N',N'-dibutyl-N-(6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-yl)propane-1,3-diamine
CID 10278674
N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22692586
4-(4-chlorophenyl)-6,7-dimethoxyquinazolin-2-amine
CID 22626608
6,7-dimethoxy-2-(4-methoxyphenyl)-N-phenylquinazolin-4-amine
CID 117088726
1-[(6,7-dimethoxy-2-phenylquinazolin-4-yl)amino]propan-2-ol
CID 84977192
N-(6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dipropylpentane-1,5-diamine
CID 10185406
N-benzhydryl-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693150
N-butan-2-yl-2-(3,4-dimethoxyphenyl)quinazolin-4-amine
CID 23820170
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-octan-4-yloxyquinazolin-4-amine
CID 143282534
6,7-dimethoxy-2-phenyl-N-(2-pyridin-2-ylethyl)quinazolin-4-amine
CID 117093998

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride?
The IUPAC name of 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride (CID 22997445) is 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride.
What is the SMILES notation for 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride?
The canonical SMILES for 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride is CCCCC(Nc1nc(-c2ccc(Cl)cc2)nc2cc(OC)c(OC)cc12)N(CC)CC.Cl.Cl.
What is the InChIKey of 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride?
The InChIKey is PSXWXDOFYHAXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O2.2ClH/c1-6-9-10-23(30(7-2)8-3)28-25-19-15-21(31-4)22(32-5)16-20(19)27-24(29-25)17-11-13-18(26)14-12-17;;/h11-16,23H,6-10H2,1-5H3,(H,27,28,29);2*1H.
What are the key properties of 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride?
1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride has a molecular weight of 529.94 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N',1-N'-diethylpentane-1,1-diamine;dihydrochloride is sourced from PubChem (CID 22997445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).