6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine

C20H16BrClN4S — CID 102099858

IUPAC6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine
SMILESClc1cccc(CNc2ncnc3ccc(NCc4ccc(Br)s4)cc23)c1
InChIInChI=1S/C20H16BrClN4S/c21-19-7-5-16(27-19)11-23-15-4-6-18-17(9-15)20(26-12-25-18)24-10-13-2-1-3-14(22)8-13/h1-9,12,23H,10-11H2,(H,24,25,26)
InChIKeyDNVDSZHQRVAZNN-UHFFFAOYSA-N
MW459.80 g/mol
LogP6.33
Rot. Bonds6

About 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine

6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine (PubChem CID 102099858) has the molecular formula C20H16BrClN4S and a molecular weight of 459.80 g/mol. Its IUPAC name is 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine
PubChem CID102099858
Molecular FormulaC20H16BrClN4S
Molecular Weight459.80 g/mol
Exact Mass458.00
IUPAC Name6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine
SMILESClc1cccc(CNc2ncnc3ccc(NCc4ccc(Br)s4)cc23)c1
InChIInChI=1S/C20H16BrClN4S/c21-19-7-5-16(27-19)11-23-15-4-6-18-17(9-15)20(26-12-25-18)24-10-13-2-1-3-14(22)8-13/h1-9,12,23H,10-11H2,(H,24,25,26)
InChIKeyDNVDSZHQRVAZNN-UHFFFAOYSA-N
XLogP6.33
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.80
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine?
The IUPAC name of 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine (CID 102099858) is 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine.
What is the SMILES notation for 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine?
The canonical SMILES for 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine is Clc1cccc(CNc2ncnc3ccc(NCc4ccc(Br)s4)cc23)c1.
What is the InChIKey of 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine?
The InChIKey is DNVDSZHQRVAZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4S/c21-19-7-5-16(27-19)11-23-15-4-6-18-17(9-15)20(26-12-25-18)24-10-13-2-1-3-14(22)8-13/h1-9,12,23H,10-11H2,(H,24,25,26).
What are the key properties of 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine?
6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine has a molecular weight of 459.80 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine is sourced from PubChem (CID 102099858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).