3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol

C13H19N3O3S — CID 91795514

IUPAC3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESO=S1(=O)CCC(Nc2cc(C3CC(O)C3)ncn2)CC1
InChIInChI=1S/C13H19N3O3S/c17-11-5-9(6-11)12-7-13(15-8-14-12)16-10-1-3-20(18,19)4-2-10/h7-11,17H,1-6H2,(H,14,15,16)
InChIKeyFEPBGXPVTXKKHG-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.70
Rot. Bonds3

About 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91795514) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91795514
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESO=S1(=O)CCC(Nc2cc(C3CC(O)C3)ncn2)CC1
InChIInChI=1S/C13H19N3O3S/c17-11-5-9(6-11)12-7-13(15-8-14-12)16-10-1-3-20(18,19)4-2-10/h7-11,17H,1-6H2,(H,14,15,16)
InChIKeyFEPBGXPVTXKKHG-UHFFFAOYSA-N
XLogP0.70
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-3-[6-({2-[(4-Fluorophenyl)sulfonyl]ethyl}amino)pyrimidin-4-yl]cyclobutanol
CID 91770614
3-(6-{[2-(Cyclohexylthio)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91763246
N-(2-{[6-(3-Hydroxycyclobutyl)-2-methylpyrimidin-4-YL]amino}ethyl)methanesulfonamide
CID 91781462
3-[6-(Cycloheptylamino)pyrimidin-4-yl]cyclobutanol
CID 91785004
2-{[6-(cis-3-hydroxycyclobutyl)pyrimidin-4-yl]amino}-N,N-dimethylethanesulfonamide
CID 91792203
6-(3-aminocyclobutyl)-N-[2-(ethylsulfonyl)ethyl]pyrimidin-4-amine
CID 91797224
4-{[6-(Propan-2-yl)pyrimidin-4-yl]amino}cyclohexan-1-ol
CID 61241701
N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine
CID 45237683
N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-6-isopropylpyrimidin-4-amine
CID 61240555
N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine
CID 63922778
(3S*,4S*)-4-[(6-isopropylpyrimidin-4-yl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
CID 72931248
3-(6-{[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91759743

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91795514) is 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol is O=S1(=O)CCC(Nc2cc(C3CC(O)C3)ncn2)CC1.
What is the InChIKey of 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is FEPBGXPVTXKKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-11-5-9(6-11)12-7-13(15-8-14-12)16-10-1-3-20(18,19)4-2-10/h7-11,17H,1-6H2,(H,14,15,16).
What are the key properties of 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 297.38 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91795514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).