6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine

C10H14ClN3O2S — CID 55079915

IUPAC6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(Cl)cc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C10H14ClN3O2S/c1-7-12-9(11)6-10(13-7)14-8-2-4-17(15,16)5-3-8/h6,8H,2-5H2,1H3,(H,12,13,14)
InChIKeyJWRPLPVECOIHMG-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.43
Rot. Bonds2

About 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine

6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine (PubChem CID 55079915) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine
PubChem CID55079915
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Name6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(Cl)cc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C10H14ClN3O2S/c1-7-12-9(11)6-10(13-7)14-8-2-4-17(15,16)5-3-8/h6,8H,2-5H2,1H3,(H,12,13,14)
InChIKeyJWRPLPVECOIHMG-UHFFFAOYSA-N
XLogP1.43
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine (CID 55079915) is 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine is Cc1nc(Cl)cc(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine?
The InChIKey is JWRPLPVECOIHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c1-7-12-9(11)6-10(13-7)14-8-2-4-17(15,16)5-3-8/h6,8H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine?
6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine has a molecular weight of 275.76 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 55079915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).