4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide

C12H16ClN3O2S — CID 80970741

IUPAC4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESCc1c(Cl)nc(C2CC2)nc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16ClN3O2S/c1-8-10(13)14-11(9-2-3-9)15-12(8)16-4-6-19(17,18)7-5-16/h9H,2-7H2,1H3
InChIKeyXILHCRMWPSVOQR-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.55
Rot. Bonds2

About 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide

4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 80970741) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID80970741
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESCc1c(Cl)nc(C2CC2)nc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16ClN3O2S/c1-8-10(13)14-11(9-2-3-9)15-12(8)16-4-6-19(17,18)7-5-16/h9H,2-7H2,1H3
InChIKeyXILHCRMWPSVOQR-UHFFFAOYSA-N
XLogP1.55
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide (CID 80970741) is 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide is Cc1c(Cl)nc(C2CC2)nc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is XILHCRMWPSVOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-8-10(13)14-11(9-2-3-9)15-12(8)16-4-6-19(17,18)7-5-16/h9H,2-7H2,1H3.
What are the key properties of 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide?
4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 301.80 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80970741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).