4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine

C27H28N4O — CID 59682601

IUPAC4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine
SMILESCc1ccc(Oc2ccccc2CNc2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H28N4O/c1-19-14-16-22(17-15-19)32-25-13-7-2-8-20(25)18-28-27-30-24-12-6-5-11-23(24)26(31-27)29-21-9-3-4-10-21/h2,5-8,11-17,21H,3-4,9-10,18H2,1H3,(H2,28,29,30,31)
InChIKeyHWEUSMUDHZMMKO-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.70
Rot. Bonds7

About 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine

4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine (PubChem CID 59682601) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine
PubChem CID59682601
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine
SMILESCc1ccc(Oc2ccccc2CNc2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H28N4O/c1-19-14-16-22(17-15-19)32-25-13-7-2-8-20(25)18-28-27-30-24-12-6-5-11-23(24)26(31-27)29-21-9-3-4-10-21/h2,5-8,11-17,21H,3-4,9-10,18H2,1H3,(H2,28,29,30,31)
InChIKeyHWEUSMUDHZMMKO-UHFFFAOYSA-N
XLogP6.70
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine (CID 59682601) is 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine is Cc1ccc(Oc2ccccc2CNc2nc(NC3CCCC3)c3ccccc3n2)cc1.
What is the InChIKey of 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine?
The InChIKey is HWEUSMUDHZMMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-19-14-16-22(17-15-19)32-25-13-7-2-8-20(25)18-28-27-30-24-12-6-5-11-23(24)26(31-27)29-21-9-3-4-10-21/h2,5-8,11-17,21H,3-4,9-10,18H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine?
4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine has a molecular weight of 424.55 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 59682601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).