4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine

C22H19ClN4O — CID 57400661

IUPAC4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine
SMILESCOc1ccc(CNc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIInChI=1S/C22H19ClN4O/c1-28-19-8-5-15(6-9-19)13-24-17-7-10-21-20(12-17)22(26-14-25-21)27-18-4-2-3-16(23)11-18/h2-12,14,24H,13H2,1H3,(H,25,26,27)
InChIKeyYRCKBSKSYMORBO-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.65
Rot. Bonds6

About 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine

4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine (PubChem CID 57400661) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine
PubChem CID57400661
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine
SMILESCOc1ccc(CNc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIInChI=1S/C22H19ClN4O/c1-28-19-8-5-15(6-9-19)13-24-17-7-10-21-20(12-17)22(26-14-25-21)27-18-4-2-3-16(23)11-18/h2-12,14,24H,13H2,1H3,(H,25,26,27)
InChIKeyYRCKBSKSYMORBO-UHFFFAOYSA-N
XLogP5.65
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine (CID 57400661) is 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine is COc1ccc(CNc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1.
What is the InChIKey of 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine?
The InChIKey is YRCKBSKSYMORBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-28-19-8-5-15(6-9-19)13-24-17-7-10-21-20(12-17)22(26-14-25-21)27-18-4-2-3-16(23)11-18/h2-12,14,24H,13H2,1H3,(H,25,26,27).
What are the key properties of 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine?
4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine has a molecular weight of 390.87 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]quinazoline-4,6-diamine is sourced from PubChem (CID 57400661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).