2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one

C14H18N4OS — CID 80640625

IUPAC2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCCCNCc1cnc(Sc2nccc(=O)[nH]2)c(C)c1
InChIInChI=1S/C14H18N4OS/c1-3-5-15-8-11-7-10(2)13(17-9-11)20-14-16-6-4-12(19)18-14/h4,6-7,9,15H,3,5,8H2,1-2H3,(H,16,18,19)
InChIKeyQANVYNCZNBXZSL-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.12
Rot. Bonds6

About 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one

2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (PubChem CID 80640625) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
PubChem CID80640625
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCCCNCc1cnc(Sc2nccc(=O)[nH]2)c(C)c1
InChIInChI=1S/C14H18N4OS/c1-3-5-15-8-11-7-10(2)13(17-9-11)20-14-16-6-4-12(19)18-14/h4,6-7,9,15H,3,5,8H2,1-2H3,(H,16,18,19)
InChIKeyQANVYNCZNBXZSL-UHFFFAOYSA-N
XLogP2.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639402
N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639530
N-[[6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114792392
N-[[5-methyl-6-(1,3-oxazol-2-ylsulfanyl)-3-pyridinyl]methyl]ethanamine
CID 106926520
3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol
CID 80651761
N-[[6-[(2-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 103290770
2-methoxy-N-[[5-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80640543
2-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 80978680
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 79734047
N-[[5-methyl-6-(5-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80651506
N-[(5-methyl-6-pyrazol-1-yl-3-pyridinyl)methyl]propan-1-amine
CID 80635268
2-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893952

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (CID 80640625) is 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is CCCNCc1cnc(Sc2nccc(=O)[nH]2)c(C)c1.
What is the InChIKey of 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is QANVYNCZNBXZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-3-5-15-8-11-7-10(2)13(17-9-11)20-14-16-6-4-12(19)18-14/h4,6-7,9,15H,3,5,8H2,1-2H3,(H,16,18,19).
What are the key properties of 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 290.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 80640625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).