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

C17H23N3O2 — CID 135402451

IUPAC2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCOc1ccccc1Nc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C17H23N3O2/c1-11(2)9-10-13-12(3)18-17(20-16(13)21)19-14-7-5-6-8-15(14)22-4/h5-8,11H,9-10H2,1-4H3,(H2,18,19,20,21)
InChIKeyXYYWLAHOOJCAJT-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.42
Rot. Bonds6

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

2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 135402451) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID135402451
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCOc1ccccc1Nc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C17H23N3O2/c1-11(2)9-10-13-12(3)18-17(20-16(13)21)19-14-7-5-6-8-15(14)22-4/h5-8,11H,9-10H2,1-4H3,(H2,18,19,20,21)
InChIKeyXYYWLAHOOJCAJT-UHFFFAOYSA-N
XLogP3.42
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichloroanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135469041
N-[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]acetamide
CID 135418958
2-[(4,8-dimethylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135467306
2-(5-chloro-2-methoxyanilino)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 136779002
2-(2-methoxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965781
2-(4-anilinoanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612093
2-anilino-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135645205
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135437374
2-(4-fluoroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612041
2-anilino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135645206
5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135447891
3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973589

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 135402451) is 2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is COc1ccccc1Nc1nc(C)c(CCC(C)C)c(=O)[nH]1.
What is the InChIKey of 2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is XYYWLAHOOJCAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11(2)9-10-13-12(3)18-17(20-16(13)21)19-14-7-5-6-8-15(14)22-4/h5-8,11H,9-10H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 301.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).