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

C14H21N3O3S — CID 91759743

IUPAC3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESO=S1(=O)CCC(CNc2cc(C3CC(O)C3)ncn2)CC1
InChIInChI=1S/C14H21N3O3S/c18-12-5-11(6-12)13-7-14(17-9-16-13)15-8-10-1-3-21(19,20)4-2-10/h7,9-12,18H,1-6,8H2,(H,15,16,17)
InChIKeyYDXKNSMOULFBFO-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.95
Rot. Bonds4

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

3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91759743) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91759743
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESO=S1(=O)CCC(CNc2cc(C3CC(O)C3)ncn2)CC1
InChIInChI=1S/C14H21N3O3S/c18-12-5-11(6-12)13-7-14(17-9-16-13)15-8-10-1-3-21(19,20)4-2-10/h7,9-12,18H,1-6,8H2,(H,15,16,17)
InChIKeyYDXKNSMOULFBFO-UHFFFAOYSA-N
XLogP0.95
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91759743) is 3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol is O=S1(=O)CCC(CNc2cc(C3CC(O)C3)ncn2)CC1.
What is the InChIKey of 3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is YDXKNSMOULFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c18-12-5-11(6-12)13-7-14(17-9-16-13)15-8-10-1-3-21(19,20)4-2-10/h7,9-12,18H,1-6,8H2,(H,15,16,17).
What are the key properties of 3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[(1,1-dioxothian-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 311.41 g/mol, XLogP of 0.95, 4 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)methylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91759743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).