5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C18H22N4O3S — CID 1402189

IUPAC5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/[C@H]3CCCC[C@H]3N)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H22N4O3S/c1-25-12-8-6-11(7-9-12)22-17(24)13(16(23)21-18(22)26)10-20-15-5-3-2-4-14(15)19/h6-10,14-15,24H,2-5,19H2,1H3,(H,21,23,26)/b20-10+/t14-,15+/m1/s1
InChIKeyYTUWYHIOFMBIFU-AZDNABRNSA-N
MW374.47 g/mol
LogP2.30
Rot. Bonds4

About 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1402189) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1402189
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/[C@H]3CCCC[C@H]3N)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H22N4O3S/c1-25-12-8-6-11(7-9-12)22-17(24)13(16(23)21-18(22)26)10-20-15-5-3-2-4-14(15)19/h6-10,14-15,24H,2-5,19H2,1H3,(H,21,23,26)/b20-10+/t14-,15+/m1/s1
InChIKeyYTUWYHIOFMBIFU-AZDNABRNSA-N
XLogP2.30
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402781
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1395782
8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione
CID 136817635
5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 5041899
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485078
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
2-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-4-methoxyphenol
CID 135750215
[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
CID 2024298

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 1402189) is 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(/C=N/[C@H]3CCCC[C@H]3N)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YTUWYHIOFMBIFU-AZDNABRNSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-25-12-8-6-11(7-9-12)22-17(24)13(16(23)21-18(22)26)10-20-15-5-3-2-4-14(15)19/h6-10,14-15,24H,2-5,19H2,1H3,(H,21,23,26)/b20-10+/t14-,15+/m1/s1.
What are the key properties of 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 374.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1402189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).