N-benzyl-2-chloroquinazolin-4-amine

C30H24Cl2N6 — CID 139086535

IUPACN-benzyl-2-chloroquinazolin-4-amine
SMILESClc1nc(NCc2ccccc2)c2ccccc2n1.Clc1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/2C15H12ClN3/c2*16-15-18-13-9-5-4-8-12(13)14(19-15)17-10-11-6-2-1-3-7-11/h2*1-9H,10H2,(H,17,18,19)
InChIKeyBPLBEPURXVUXIR-UHFFFAOYSA-N
MW539.47 g/mol
LogP7.79
Rot. Bonds6

About N-benzyl-2-chloroquinazolin-4-amine

N-benzyl-2-chloroquinazolin-4-amine (PubChem CID 139086535) has the molecular formula C30H24Cl2N6 and a molecular weight of 539.47 g/mol. Its IUPAC name is N-benzyl-2-chloroquinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-chloroquinazolin-4-amine
PubChem CID139086535
Molecular FormulaC30H24Cl2N6
Molecular Weight539.47 g/mol
Exact Mass538.14
IUPAC NameN-benzyl-2-chloroquinazolin-4-amine
SMILESClc1nc(NCc2ccccc2)c2ccccc2n1.Clc1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/2C15H12ClN3/c2*16-15-18-13-9-5-4-8-12(13)14(19-15)17-10-11-6-2-1-3-7-11/h2*1-9H,10H2,(H,17,18,19)
InChIKeyBPLBEPURXVUXIR-UHFFFAOYSA-N
XLogP7.79
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloroquinazolin-4-amine?
The IUPAC name of N-benzyl-2-chloroquinazolin-4-amine (CID 139086535) is N-benzyl-2-chloroquinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-chloroquinazolin-4-amine?
The canonical SMILES for N-benzyl-2-chloroquinazolin-4-amine is Clc1nc(NCc2ccccc2)c2ccccc2n1.Clc1nc(NCc2ccccc2)c2ccccc2n1.
What is the InChIKey of N-benzyl-2-chloroquinazolin-4-amine?
The InChIKey is BPLBEPURXVUXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12ClN3/c2*16-15-18-13-9-5-4-8-12(13)14(19-15)17-10-11-6-2-1-3-7-11/h2*1-9H,10H2,(H,17,18,19).
What are the key properties of N-benzyl-2-chloroquinazolin-4-amine?
N-benzyl-2-chloroquinazolin-4-amine has a molecular weight of 539.47 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloroquinazolin-4-amine is sourced from PubChem (CID 139086535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).