3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol

C16H25N3OS — CID 91763246

IUPAC3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCSC3CCCCC3)ncn2)C1
InChIInChI=1S/C16H25N3OS/c20-13-8-12(9-13)15-10-16(19-11-18-15)17-6-7-21-14-4-2-1-3-5-14/h10-14,20H,1-9H2,(H,17,18,19)
InChIKeyLLPUUYZRTLMMDR-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.19
Rot. Bonds6

About 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol

3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91763246) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91763246
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCSC3CCCCC3)ncn2)C1
InChIInChI=1S/C16H25N3OS/c20-13-8-12(9-13)15-10-16(19-11-18-15)17-6-7-21-14-4-2-1-3-5-14/h10-14,20H,1-9H2,(H,17,18,19)
InChIKeyLLPUUYZRTLMMDR-UHFFFAOYSA-N
XLogP3.19
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.19
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

cis-3-[6-({2-[(4-Fluorophenyl)sulfonyl]ethyl}amino)pyrimidin-4-yl]cyclobutanol
CID 91770614
cis-3-(6-{[2-(4,5-Dimethyl-1,3-thiazol-2-yl)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91761135
3-{6-[(2-Azepan-1-yl-1,1-dimethylethyl)amino]pyrimidin-4-yl}cyclobutanol
CID 91773679
3-(2-Amino-6-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91776822
3-{6-[[2-(Dimethylamino)ethyl](methyl)amino]pyrimidin-4-yl}cyclobutanol
CID 91780467
(2S)-2-{[6-(cis-3-aminocyclobutyl)pyrimidin-4-yl]amino}-3-methylbutan-1-ol
CID 91782398
3-[6-(Cycloheptylamino)pyrimidin-4-yl]cyclobutanol
CID 91785004
N-(2-{[6-(3-Hydroxycyclobutyl)pyrimidin-4-YL]amino}ethyl)acetamide
CID 91786630
2-{[6-(cis-3-hydroxycyclobutyl)pyrimidin-4-yl]amino}-N,N-dimethylethanesulfonamide
CID 91792203
(2R)-4-{[6-(3-Aminocyclobutyl)pyrimidin-4-YL]amino}-2-methylbutan-1-OL
CID 91793754
cis-3-{6-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)amino]pyrimidin-4-yl}cyclobutanol
CID 91795514
cis-3-[6-({2-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl}amino)pyrimidin-4-yl]cyclobutanol
CID 91776636

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol (CID 91763246) is 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol is OC1CC(c2cc(NCCSC3CCCCC3)ncn2)C1.
What is the InChIKey of 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is LLPUUYZRTLMMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c20-13-8-12(9-13)15-10-16(19-11-18-15)17-6-7-21-14-4-2-1-3-5-14/h10-14,20H,1-9H2,(H,17,18,19).
What are the key properties of 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 307.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-cyclohexylsulfanylethylamino)pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91763246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).