2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one

C14H17N3O — CID 136955614

IUPAC2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCc1ccncc1-c1cc(=O)[nH]c(C(C)(C)C)n1
InChIInChI=1S/C14H17N3O/c1-9-5-6-15-8-10(9)11-7-12(18)17-13(16-11)14(2,3)4/h5-8H,1-4H3,(H,16,17,18)
InChIKeyFAQYXNXFMANFOR-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.44
Rot. Bonds1

About 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one

2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 136955614) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one
PubChem CID136955614
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCc1ccncc1-c1cc(=O)[nH]c(C(C)(C)C)n1
InChIInChI=1S/C14H17N3O/c1-9-5-6-15-8-10(9)11-7-12(18)17-13(16-11)14(2,3)4/h5-8H,1-4H3,(H,16,17,18)
InChIKeyFAQYXNXFMANFOR-UHFFFAOYSA-N
XLogP2.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one (CID 136955614) is 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one is Cc1ccncc1-c1cc(=O)[nH]c(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is FAQYXNXFMANFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-9-5-6-15-8-10(9)11-7-12(18)17-13(16-11)14(2,3)4/h5-8H,1-4H3,(H,16,17,18).
What are the key properties of 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one?
2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 243.31 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-methyl-3-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136955614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).