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

C15H18N4O2S — CID 3794307

IUPAC1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/Cc2cccnc2)c(=O)[nH]c1=S
InChIInChI=1S/C15H18N4O2S/c1-3-10(2)19-14(21)12(13(20)18-15(19)22)9-17-8-11-5-4-6-16-7-11/h4-7,9-10,21H,3,8H2,1-2H3,(H,18,20,22)/b17-9+
InChIKeyRFXXMTDZKWTTRK-RQZCQDPDSA-N
MW318.40 g/mol
LogP2.60
Rot. Bonds5

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

1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3794307) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3794307
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/Cc2cccnc2)c(=O)[nH]c1=S
InChIInChI=1S/C15H18N4O2S/c1-3-10(2)19-14(21)12(13(20)18-15(19)22)9-17-8-11-5-4-6-16-7-11/h4-7,9-10,21H,3,8H2,1-2H3,(H,18,20,22)/b17-9+
InChIKeyRFXXMTDZKWTTRK-RQZCQDPDSA-N
XLogP2.60
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.60
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'}

Analyze 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
5,5'-(4-pyridinylmethylene)bis(6-hydroxy-1,3-dimethyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone)
CID 2892101

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 3794307) is 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is CCC(C)n1c(O)c(/C=N/Cc2cccnc2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RFXXMTDZKWTTRK-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-10(2)19-14(21)12(13(20)18-15(19)22)9-17-8-11-5-4-6-16-7-11/h4-7,9-10,21H,3,8H2,1-2H3,(H,18,20,22)/b17-9+.
What are the key properties of 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 318.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3794307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).