N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine

C25H29ClN4 — CID 59489858

IUPACN-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine
SMILESCN(C)CC(C)(C)CNc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H29ClN4/c1-25(2,16-30(3)4)15-28-24-27-14-18-13-22(17-9-11-19(26)12-10-17)20-7-5-6-8-21(20)23(18)29-24/h5-12,14,22H,13,15-16H2,1-4H3,(H,27,28,29)
InChIKeyBPRUCBGSGYZPQI-UHFFFAOYSA-N
MW420.99 g/mol
LogP5.48
Rot. Bonds6

About N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine

N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine (PubChem CID 59489858) has the molecular formula C25H29ClN4 and a molecular weight of 420.99 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine
PubChem CID59489858
Molecular FormulaC25H29ClN4
Molecular Weight420.99 g/mol
Exact Mass420.21
IUPAC NameN-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine
SMILESCN(C)CC(C)(C)CNc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H29ClN4/c1-25(2,16-30(3)4)15-28-24-27-14-18-13-22(17-9-11-19(26)12-10-17)20-7-5-6-8-21(20)23(18)29-24/h5-12,14,22H,13,15-16H2,1-4H3,(H,27,28,29)
InChIKeyBPRUCBGSGYZPQI-UHFFFAOYSA-N
XLogP5.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine?
The IUPAC name of N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine (CID 59489858) is N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine?
The canonical SMILES for N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine is CN(C)CC(C)(C)CNc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)cc1)C2.
What is the InChIKey of N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine?
The InChIKey is BPRUCBGSGYZPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4/c1-25(2,16-30(3)4)15-28-24-27-14-18-13-22(17-9-11-19(26)12-10-17)20-7-5-6-8-21(20)23(18)29-24/h5-12,14,22H,13,15-16H2,1-4H3,(H,27,28,29).
What are the key properties of N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine?
N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine has a molecular weight of 420.99 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine is sourced from PubChem (CID 59489858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).