2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile

C9H10Cl2N4O2S — CID 88839179

IUPAC2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile
SMILESN#Cc1nc(Cl)nc(N2CCS(O)(O)CC2)c1Cl
InChIInChI=1S/C9H10Cl2N4O2S/c10-7-6(5-12)13-9(11)14-8(7)15-1-3-18(16,17)4-2-15/h16-17H,1-4H2
InChIKeyLUJTWBAPESESRW-UHFFFAOYSA-N
MW309.18 g/mol
LogP2.23
Rot. Bonds1

About 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile

2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile (PubChem CID 88839179) has the molecular formula C9H10Cl2N4O2S and a molecular weight of 309.18 g/mol. Its IUPAC name is 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile
PubChem CID88839179
Molecular FormulaC9H10Cl2N4O2S
Molecular Weight309.18 g/mol
Exact Mass307.99
IUPAC Name2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile
SMILESN#Cc1nc(Cl)nc(N2CCS(O)(O)CC2)c1Cl
InChIInChI=1S/C9H10Cl2N4O2S/c10-7-6(5-12)13-9(11)14-8(7)15-1-3-18(16,17)4-2-15/h16-17H,1-4H2
InChIKeyLUJTWBAPESESRW-UHFFFAOYSA-N
XLogP2.23
TPSA93.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile (CID 88839179) is 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile is N#Cc1nc(Cl)nc(N2CCS(O)(O)CC2)c1Cl.
What is the InChIKey of 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile?
The InChIKey is LUJTWBAPESESRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4O2S/c10-7-6(5-12)13-9(11)14-8(7)15-1-3-18(16,17)4-2-15/h16-17H,1-4H2.
What are the key properties of 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile?
2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile has a molecular weight of 309.18 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 88839179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).