2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one

C16H21N3O — CID 135513627

IUPAC2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(Nc2ccccc2)[nH]c1=O
InChIInChI=1S/C16H21N3O/c1-3-4-6-11-14-12(2)17-16(19-15(14)20)18-13-9-7-5-8-10-13/h5,7-10H,3-4,6,11H2,1-2H3,(H2,17,18,19,20)
InChIKeyXXTRZRAOPQYIPF-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.55
Rot. Bonds6

About 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one

2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one (PubChem CID 135513627) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one
PubChem CID135513627
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(Nc2ccccc2)[nH]c1=O
InChIInChI=1S/C16H21N3O/c1-3-4-6-11-14-12(2)17-16(19-15(14)20)18-13-9-7-5-8-10-13/h5,7-10H,3-4,6,11H2,1-2H3,(H2,17,18,19,20)
InChIKeyXXTRZRAOPQYIPF-UHFFFAOYSA-N
XLogP3.55
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.55
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-(Methylanilino)-4-pyrimidinol
CID 824717
6-methyl-2-[(2-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135454332
4-Quinazolinol, 5,6,7,8-tetrahydro-2-(4-phenyl-1-piperazinyl)-
CID 135417551
N-(1,6-Dihydro-4-methyl-6-oxo-2-pyrimidinyl)-N'-phenylguanidine
CID 135495567
2-N-Anilino-4-hydroxy-6-methylpyrimidine
CID 135416215
2-{[4-(dimethylamino)phenyl]amino}-6-methyl-4(3H)-pyrimidinone
CID 135459603
3,5,6,7-Tetrahydro-2-(4-phenyl-1-piperazinyl)-4H-cyclopentapyrimidin-4-one
CID 135500938
6-Methyl-2-(3-(trifluoromethyl)anilino)-4-pyrimidinol
CID 135431193
6-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135402502
6-methyl-5-(3-methylbutyl)-2-[(4-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135462206
N-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)-N'-[2-(trifluoromethyl)phenyl]guanidine
CID 135500932
2-[(4-butylphenyl)amino]-6-propyl-4(3H)-pyrimidinone
CID 135509364

Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The IUPAC name of 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one (CID 135513627) is 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one is CCCCCc1c(C)nc(Nc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The InChIKey is XXTRZRAOPQYIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-4-6-11-14-12(2)17-16(19-15(14)20)18-13-9-7-5-8-10-13/h5,7-10H,3-4,6,11H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one?
2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one has a molecular weight of 271.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-methyl-5-pentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135513627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).