2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol

C22H28N4O — CID 44532435

IUPAC2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol
SMILESCC(C)CCNc1nc(NCCCc2ccccc2)c2cc(O)ccc2n1
InChIInChI=1S/C22H28N4O/c1-16(2)12-14-24-22-25-20-11-10-18(27)15-19(20)21(26-22)23-13-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,15-16,27H,6,9,12-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyDZPJODDRJDUKLY-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.84
Rot. Bonds9

About 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol

2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol (PubChem CID 44532435) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol.

Molecular Properties

Compound Name2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol
PubChem CID44532435
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol
SMILESCC(C)CCNc1nc(NCCCc2ccccc2)c2cc(O)ccc2n1
InChIInChI=1S/C22H28N4O/c1-16(2)12-14-24-22-25-20-11-10-18(27)15-19(20)21(26-22)23-13-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,15-16,27H,6,9,12-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyDZPJODDRJDUKLY-UHFFFAOYSA-N
XLogP4.84
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol?
The IUPAC name of 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol (CID 44532435) is 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol.
What is the SMILES notation for 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol?
The canonical SMILES for 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol is CC(C)CCNc1nc(NCCCc2ccccc2)c2cc(O)ccc2n1.
What is the InChIKey of 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol?
The InChIKey is DZPJODDRJDUKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16(2)12-14-24-22-25-20-11-10-18(27)15-19(20)21(26-22)23-13-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,15-16,27H,6,9,12-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol?
2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol has a molecular weight of 364.49 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol is sourced from PubChem (CID 44532435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).