2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine

C12H17FN4O3S — CID 175172248

IUPAC2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESNCC(=CF)COc1cnc(N2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C12H17FN4O3S/c13-5-10(6-14)9-20-11-7-15-12(16-8-11)17-1-3-21(18,19)4-2-17/h5,7-8H,1-4,6,9,14H2
InChIKeyBRTMSPFNWXLTJD-UHFFFAOYSA-N
MW316.36 g/mol
LogP-0.10
Rot. Bonds5

About 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine

2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine (PubChem CID 175172248) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine
PubChem CID175172248
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC Name2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESNCC(=CF)COc1cnc(N2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C12H17FN4O3S/c13-5-10(6-14)9-20-11-7-15-12(16-8-11)17-1-3-21(18,19)4-2-17/h5,7-8H,1-4,6,9,14H2
InChIKeyBRTMSPFNWXLTJD-UHFFFAOYSA-N
XLogP-0.10
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine (CID 175172248) is 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine is NCC(=CF)COc1cnc(N2CCS(=O)(=O)CC2)nc1.
What is the InChIKey of 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is BRTMSPFNWXLTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c13-5-10(6-14)9-20-11-7-15-12(16-8-11)17-1-3-21(18,19)4-2-17/h5,7-8H,1-4,6,9,14H2.
What are the key properties of 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine?
2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 316.36 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 175172248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).