[5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate

C10H14ClN3O5S — CID 122638348

IUPAC[5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESCC1(C)OC(COS(N)(=O)=O)C(c2cnc(Cl)nc2)O1
InChIInChI=1S/C10H14ClN3O5S/c1-10(2)18-7(5-17-20(12,15)16)8(19-10)6-3-13-9(11)14-4-6/h3-4,7-8H,5H2,1-2H3,(H2,12,15,16)
InChIKeyPIYJHHURCZELSZ-UHFFFAOYSA-N
MW323.76 g/mol
LogP0.54
Rot. Bonds4

About [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate

[5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate (PubChem CID 122638348) has the molecular formula C10H14ClN3O5S and a molecular weight of 323.76 g/mol. Its IUPAC name is [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate.

Molecular Properties

Compound Name[5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
PubChem CID122638348
Molecular FormulaC10H14ClN3O5S
Molecular Weight323.76 g/mol
Exact Mass323.03
IUPAC Name[5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESCC1(C)OC(COS(N)(=O)=O)C(c2cnc(Cl)nc2)O1
InChIInChI=1S/C10H14ClN3O5S/c1-10(2)18-7(5-17-20(12,15)16)8(19-10)6-3-13-9(11)14-4-6/h3-4,7-8H,5H2,1-2H3,(H2,12,15,16)
InChIKeyPIYJHHURCZELSZ-UHFFFAOYSA-N
XLogP0.54
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The IUPAC name of [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate (CID 122638348) is [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate.
What is the SMILES notation for [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The canonical SMILES for [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate is CC1(C)OC(COS(N)(=O)=O)C(c2cnc(Cl)nc2)O1.
What is the InChIKey of [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The InChIKey is PIYJHHURCZELSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O5S/c1-10(2)18-7(5-17-20(12,15)16)8(19-10)6-3-13-9(11)14-4-6/h3-4,7-8H,5H2,1-2H3,(H2,12,15,16).
What are the key properties of [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
[5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate has a molecular weight of 323.76 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate is sourced from PubChem (CID 122638348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).