4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C21H23ClF2N6O3S — CID 166101833

IUPAC4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C21H23ClF2N6O3S/c22-18-12-16(26-21(25)27-18)19-15(13-30(28-19)20(23)24)11-14-3-1-2-4-17(14)33-8-5-29-6-9-34(31,32)10-7-29/h1-4,12-13,20H,5-11H2,(H2,25,26,27)
InChIKeyNMBRYEUXWVHUEM-UHFFFAOYSA-N
MW512.97 g/mol
LogP2.67
Rot. Bonds8

About 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101833) has the molecular formula C21H23ClF2N6O3S and a molecular weight of 512.97 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101833
Molecular FormulaC21H23ClF2N6O3S
Molecular Weight512.97 g/mol
Exact Mass512.12
IUPAC Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C21H23ClF2N6O3S/c22-18-12-16(26-21(25)27-18)19-15(13-30(28-19)20(23)24)11-14-3-1-2-4-17(14)33-8-5-29-6-9-34(31,32)10-7-29/h1-4,12-13,20H,5-11H2,(H2,25,26,27)
InChIKeyNMBRYEUXWVHUEM-UHFFFAOYSA-N
XLogP2.67
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101833) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is NMBRYEUXWVHUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O3S/c22-18-12-16(26-21(25)27-18)19-15(13-30(28-19)20(23)24)11-14-3-1-2-4-17(14)33-8-5-29-6-9-34(31,32)10-7-29/h1-4,12-13,20H,5-11H2,(H2,25,26,27).
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 512.97 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).