2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C13H21N3O — CID 136779858

IUPAC2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCCCCCNc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C13H21N3O/c1-2-3-6-9-14-13-15-11-8-5-4-7-10(11)12(17)16-13/h2-9H2,1H3,(H2,14,15,16,17)
InChIKeyIFRSMKZXNDQDHF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.25
Rot. Bonds5

About 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 136779858) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID136779858
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCCCCCNc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C13H21N3O/c1-2-3-6-9-14-13-15-11-8-5-4-7-10(11)12(17)16-13/h2-9H2,1H3,(H2,14,15,16,17)
InChIKeyIFRSMKZXNDQDHF-UHFFFAOYSA-N
XLogP2.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butoxypropylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779618
2-(3-ethoxypropylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136779964
2-[3-(diethylamino)propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136779915
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884
2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611942
2-(4-ethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611961
2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135504848
(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)urea
CID 135743939
2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975333
(2R)-N-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)oxolane-2-carboxamide
CID 136584600
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246
4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
CID 139822898

Frequently Asked Questions

What is the IUPAC name of 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 136779858) is 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CCCCCNc1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is IFRSMKZXNDQDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-3-6-9-14-13-15-11-8-5-4-7-10(11)12(17)16-13/h2-9H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 235.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 136779858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).