4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride

C25H31Cl3N4O — CID 69240579

IUPAC4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride
SMILESCC(C)Oc1ccc2nc(/C=C\c3ccc(Cl)cc3)nc(NC3CCC(N)CC3)c2c1.Cl.Cl
InChIInChI=1S/C25H29ClN4O.2ClH/c1-16(2)31-21-12-13-23-22(15-21)25(28-20-10-8-19(27)9-11-20)30-24(29-23)14-5-17-3-6-18(26)7-4-17;;/h3-7,12-16,19-20H,8-11,27H2,1-2H3,(H,28,29,30);2*1H/b14-5-;;
InChIKeyDSGCNOLOSRGVAH-VGBRJKJSSA-N
MW509.91 g/mol
LogP6.77
Rot. Bonds6

About 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride

4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride (PubChem CID 69240579) has the molecular formula C25H31Cl3N4O and a molecular weight of 509.91 g/mol. Its IUPAC name is 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride
PubChem CID69240579
Molecular FormulaC25H31Cl3N4O
Molecular Weight509.91 g/mol
Exact Mass508.16
IUPAC Name4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride
SMILESCC(C)Oc1ccc2nc(/C=C\c3ccc(Cl)cc3)nc(NC3CCC(N)CC3)c2c1.Cl.Cl
InChIInChI=1S/C25H29ClN4O.2ClH/c1-16(2)31-21-12-13-23-22(15-21)25(28-20-10-8-19(27)9-11-20)30-24(29-23)14-5-17-3-6-18(26)7-4-17;;/h3-7,12-16,19-20H,8-11,27H2,1-2H3,(H,28,29,30);2*1H/b14-5-;;
InChIKeyDSGCNOLOSRGVAH-VGBRJKJSSA-N
XLogP6.77
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.91
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride (CID 69240579) is 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride is CC(C)Oc1ccc2nc(/C=C\c3ccc(Cl)cc3)nc(NC3CCC(N)CC3)c2c1.Cl.Cl.
What is the InChIKey of 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride?
The InChIKey is DSGCNOLOSRGVAH-VGBRJKJSSA-N. The full InChI is InChI=1S/C25H29ClN4O.2ClH/c1-16(2)31-21-12-13-23-22(15-21)25(28-20-10-8-19(27)9-11-20)30-24(29-23)14-5-17-3-6-18(26)7-4-17;;/h3-7,12-16,19-20H,8-11,27H2,1-2H3,(H,28,29,30);2*1H/b14-5-;;.
What are the key properties of 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride?
4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 509.91 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-propan-2-yloxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 69240579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).