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

C17H23N3O — CID 135462206

IUPAC4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2nc(C)c(CCC(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C17H23N3O/c1-11(2)5-10-15-13(4)18-17(20-16(15)21)19-14-8-6-12(3)7-9-14/h6-9,11H,5,10H2,1-4H3,(H2,18,19,20,21)
InChIKeyZKCFFNGKQYWOFP-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.72
Rot. Bonds5

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

4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 135462206) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID135462206
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2nc(C)c(CCC(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C17H23N3O/c1-11(2)5-10-15-13(4)18-17(20-16(15)21)19-14-8-6-12(3)7-9-14/h6-9,11H,5,10H2,1-4H3,(H2,18,19,20,21)
InChIKeyZKCFFNGKQYWOFP-UHFFFAOYSA-N
XLogP3.72
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 135462206) is 4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one is Cc1ccc(Nc2nc(C)c(CCC(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is ZKCFFNGKQYWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-11(2)5-10-15-13(4)18-17(20-16(15)21)19-14-8-6-12(3)7-9-14/h6-9,11H,5,10H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one?
4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 285.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylanilino)-5-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135462206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).