N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine

C25H31ClN4 — CID 121453082

IUPACN-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C25H31ClN4/c1-5-30(6-2)16-15-27-25-22-17-21(26)12-13-23(22)28-24(29-25)14-9-19-7-10-20(11-8-19)18(3)4/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,28,29)/b14-9+
InChIKeyAOBLCPKZOSQGBX-NTEUORMPSA-N
MW423.00 g/mol
LogP6.33
Rot. Bonds9

About N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine

N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 121453082) has the molecular formula C25H31ClN4 and a molecular weight of 423.00 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID121453082
Molecular FormulaC25H31ClN4
Molecular Weight423.00 g/mol
Exact Mass422.22
IUPAC NameN-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C25H31ClN4/c1-5-30(6-2)16-15-27-25-22-17-21(26)12-13-23(22)28-24(29-25)14-9-19-7-10-20(11-8-19)18(3)4/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,28,29)/b14-9+
InChIKeyAOBLCPKZOSQGBX-NTEUORMPSA-N
XLogP6.33
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (CID 121453082) is N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is AOBLCPKZOSQGBX-NTEUORMPSA-N. The full InChI is InChI=1S/C25H31ClN4/c1-5-30(6-2)16-15-27-25-22-17-21(26)12-13-23(22)28-24(29-25)14-9-19-7-10-20(11-8-19)18(3)4/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,28,29)/b14-9+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 423.00 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 121453082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).