6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C14H16N4O2S — CID 1400241

IUPAC6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)n1c(O)c(/C=N/Cc2cccnc2)c(=O)[nH]c1=S
InChIInChI=1S/C14H16N4O2S/c1-9(2)18-13(20)11(12(19)17-14(18)21)8-16-7-10-4-3-5-15-6-10/h3-6,8-9,20H,7H2,1-2H3,(H,17,19,21)/b16-8+
InChIKeyYJAUHOBISDUXJT-LZYBPNLTSA-N
MW304.38 g/mol
LogP2.21
Rot. Bonds4

About 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1400241) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1400241
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)n1c(O)c(/C=N/Cc2cccnc2)c(=O)[nH]c1=S
InChIInChI=1S/C14H16N4O2S/c1-9(2)18-13(20)11(12(19)17-14(18)21)8-16-7-10-4-3-5-15-6-10/h3-6,8-9,20H,7H2,1-2H3,(H,17,19,21)/b16-8+
InChIKeyYJAUHOBISDUXJT-LZYBPNLTSA-N
XLogP2.21
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(((pyridin-2-ylmethyl)amino)methylene)-2-thioxo-1-(p-tolyl)dihydropyrimidine-4,6(1H,5H)-dione
CID 1400859
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 1423350
(5E)-6-hydroxy-3-(2-methylphenyl)-5-{1-[(pyridin-3-ylmethyl)amino]propylidene}pyrimidine-2,4(3H,5H)-dione
CID 3259979
5-[1-[(Pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-1-p-tolyl-pyrimidine-2,4,6-trione
CID 3729781
(5E)-1-(butan-2-yl)-5-{[(pyridin-3-ylmethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3794307
4-Amino-3-ethyl-N-(3-pyridinylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 3241709
N-(Piperidine-1-carbothioyl)-nicotinamide
CID 827107
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-eth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 938045
(5E)-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1382260
1-Prop-2-enyl-5-[1-(3-pyridinylmethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 1397692
6-hydroxy-1-(4-methylphenyl)-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 1401150
1,3-Dimethyl-5-{[(5-methyl(2-pyridyl))amino]methylene}-1,3-dihydropyrimidine-2,4,6-trione
CID 2369564

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 1400241) is 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is CC(C)n1c(O)c(/C=N/Cc2cccnc2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YJAUHOBISDUXJT-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9(2)18-13(20)11(12(19)17-14(18)21)8-16-7-10-4-3-5-15-6-10/h3-6,8-9,20H,7H2,1-2H3,(H,17,19,21)/b16-8+.
What are the key properties of 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 304.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-propan-2-yl-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1400241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).