5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one

C24H34N4O — CID 175937469

IUPAC5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cccc(NCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)[nH]1
InChIInChI=1S/C24H34N4O/c1-16-27-21-7-5-6-20(22(21)23(29)28-16)25-8-3-2-4-9-26-24-13-17-10-18(14-24)12-19(11-17)15-24/h5-7,17-19,25-26H,2-4,8-15H2,1H3,(H,27,28,29)
InChIKeyHXOFMSXLWWIGRN-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.37
Rot. Bonds8

About 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one

5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one (PubChem CID 175937469) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one
PubChem CID175937469
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cccc(NCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)[nH]1
InChIInChI=1S/C24H34N4O/c1-16-27-21-7-5-6-20(22(21)23(29)28-16)25-8-3-2-4-9-26-24-13-17-10-18(14-24)12-19(11-17)15-24/h5-7,17-19,25-26H,2-4,8-15H2,1H3,(H,27,28,29)
InChIKeyHXOFMSXLWWIGRN-UHFFFAOYSA-N
XLogP4.37
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one (CID 175937469) is 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one is Cc1nc2cccc(NCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)[nH]1.
What is the InChIKey of 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one?
The InChIKey is HXOFMSXLWWIGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-16-27-21-7-5-6-20(22(21)23(29)28-16)25-8-3-2-4-9-26-24-13-17-10-18(14-24)12-19(11-17)15-24/h5-7,17-19,25-26H,2-4,8-15H2,1H3,(H,27,28,29).
What are the key properties of 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one?
5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one has a molecular weight of 394.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 175937469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).