2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol

C18H24N4O2S — CID 166524389

IUPAC2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol
SMILESCSc1ncc(/C=N/C2CCC3CC32O)c(NC2CCC3CC32O)n1
InChIInChI=1S/C18H24N4O2S/c1-25-16-20-9-10(8-19-13-4-2-11-6-17(11,13)23)15(22-16)21-14-5-3-12-7-18(12,14)24/h8-9,11-14,23-24H,2-7H2,1H3,(H,20,21,22)/b19-8+
InChIKeyWJMVEYWAIYOYOW-UFWORHAWSA-N
MW360.48 g/mol
LogP1.86
Rot. Bonds5

About 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol

2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol (PubChem CID 166524389) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol.

Molecular Properties

Compound Name2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol
PubChem CID166524389
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol
SMILESCSc1ncc(/C=N/C2CCC3CC32O)c(NC2CCC3CC32O)n1
InChIInChI=1S/C18H24N4O2S/c1-25-16-20-9-10(8-19-13-4-2-11-6-17(11,13)23)15(22-16)21-14-5-3-12-7-18(12,14)24/h8-9,11-14,23-24H,2-7H2,1H3,(H,20,21,22)/b19-8+
InChIKeyWJMVEYWAIYOYOW-UFWORHAWSA-N
XLogP1.86
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol with MolForge

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Related Compounds

2-[(2-methylsulfanylpyrimidin-4-yl)amino]bicyclo[3.1.0]hexan-1-ol
CID 175827215
N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine
CID 18444840
2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
CID 87628203
4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 138595290
4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 169232430
4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 142289496
4-[[(1R,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 118162163
N-(5-methanimidoyl-2-methylsulfanylpyrimidin-4-yl)hydroxylamine
CID 142231884
(1R)-2-[(5-chloro-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl)amino]-1-methylcyclopentan-1-ol
CID 170234997
4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 71237155
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 118162130
[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid
CID 174156463

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol?
The IUPAC name of 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol (CID 166524389) is 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol.
What is the SMILES notation for 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol?
The canonical SMILES for 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol is CSc1ncc(/C=N/C2CCC3CC32O)c(NC2CCC3CC32O)n1.
What is the InChIKey of 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol?
The InChIKey is WJMVEYWAIYOYOW-UFWORHAWSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-25-16-20-9-10(8-19-13-4-2-11-6-17(11,13)23)15(22-16)21-14-5-3-12-7-18(12,14)24/h8-9,11-14,23-24H,2-7H2,1H3,(H,20,21,22)/b19-8+.
What are the key properties of 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol?
2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol has a molecular weight of 360.48 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol is sourced from PubChem (CID 166524389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).