N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine

C16H20N4O2S — CID 167967042

IUPACN-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
SMILESCc1nc(-c2cccnc2)nc(NC2CCS(=O)(=O)CC2)c1C
InChIInChI=1S/C16H20N4O2S/c1-11-12(2)18-16(13-4-3-7-17-10-13)20-15(11)19-14-5-8-23(21,22)9-6-14/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,18,19,20)
InChIKeyIXFCFLZWXYFNDL-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.14
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine

N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine (PubChem CID 167967042) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
PubChem CID167967042
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
SMILESCc1nc(-c2cccnc2)nc(NC2CCS(=O)(=O)CC2)c1C
InChIInChI=1S/C16H20N4O2S/c1-11-12(2)18-16(13-4-3-7-17-10-13)20-15(11)19-14-5-8-23(21,22)9-6-14/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,18,19,20)
InChIKeyIXFCFLZWXYFNDL-UHFFFAOYSA-N
XLogP2.14
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine (CID 167967042) is N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine is Cc1nc(-c2cccnc2)nc(NC2CCS(=O)(=O)CC2)c1C.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine?
The InChIKey is IXFCFLZWXYFNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-12(2)18-16(13-4-3-7-17-10-13)20-15(11)19-14-5-8-23(21,22)9-6-14/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine?
N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine has a molecular weight of 332.43 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 167967042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).