2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

C17H23N3O — CID 135448707

IUPAC2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(NCc2ccccc2)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C17H23N3O/c1-12(2)9-10-15-13(3)19-17(20-16(15)21)18-11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H2,18,19,20,21)
InChIKeyQORUALHRADGLHA-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.28
Rot. Bonds6

About 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 135448707) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID135448707
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(NCc2ccccc2)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C17H23N3O/c1-12(2)9-10-15-13(3)19-17(20-16(15)21)18-11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H2,18,19,20,21)
InChIKeyQORUALHRADGLHA-UHFFFAOYSA-N
XLogP3.28
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylamino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402831
2-(cyclopentylamino)-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 135402833
6-Methyl-2-[(phenylmethyl)amino]-4(3H)-pyrimidinone
CID 135421723
4(3H)-Pyrimidinone, 6-[1-(2,6-difluorophenyl)ethyl]-2-(ethylmethylamino)-5-methyl-
CID 135454796
4-[1-(2,6-difluorophenyl)ethyl]-2-[isopropyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one
CID 135846095
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one
CID 135846117
2-{[4-(propan-2-yl)benzyl]amino}-3,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 2027973
2-Phenethylamino-6-propyl-3H-pyrimidin-4-one
CID 135424365
2-(Benzylamino)-6-(4-methylphenyl)-4-pyrimidinol
CID 135459328
2-(3,4-dihydro-2(1H)-isoquinolinyl)-6-methyl-5-(3-methylbutyl)-4(3H)-pyrimidinone
CID 135399497
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
2-Amino-6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 135441852

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 135448707) is 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is Cc1nc(NCc2ccccc2)[nH]c(=O)c1CCC(C)C.
What is the InChIKey of 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is QORUALHRADGLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12(2)9-10-15-13(3)19-17(20-16(15)21)18-11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 285.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135448707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).