4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

C19H21FN4O3S — CID 157072088

IUPAC4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCS(=O)(=O)CC2)ncn1
InChIInChI=1S/C19H21FN4O3S/c1-12(2)27-17-8-14-13(7-15(17)20)10-21-19(14)16-9-18(23-11-22-16)24-3-5-28(25,26)6-4-24/h7-9,11-12H,3-6,10H2,1-2H3
InChIKeyACNYKPCSUCMGCM-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.99
Rot. Bonds4

About 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 157072088) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID157072088
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCS(=O)(=O)CC2)ncn1
InChIInChI=1S/C19H21FN4O3S/c1-12(2)27-17-8-14-13(7-15(17)20)10-21-19(14)16-9-18(23-11-22-16)24-3-5-28(25,26)6-4-24/h7-9,11-12H,3-6,10H2,1-2H3
InChIKeyACNYKPCSUCMGCM-UHFFFAOYSA-N
XLogP1.99
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-{3-[(Methylsulfonyl)methyl]piperidin-1-yl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine
CID 72852756
4-(4-Ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorobenzenesulfonyl)piperazin-1-YL]pyrimidine
CID 46082164
4-[4-(4-Fluorobenzenesulfonyl)piperazin-1-YL]-6-(4-methoxyphenyl)pyrimidine
CID 53071506
4-[4-(2,5-Difluorobenzenesulfonyl)piperazin-1-YL]-6-(4-methoxyphenyl)pyrimidine
CID 53071521
2-[4-[[2,6-Difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44610106
2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline
CID 45274835
N-(2-fluoro-4-methylsulfonylphenyl)-6-[4-(4-propan-2-yloxyphenyl)piperidin-1-yl]pyrimidin-4-amine
CID 57571005
(4-fluoro-2-methyl-5-propan-2-yloxyphenyl)-[6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 90400102
N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine
CID 123265204
2-[3-[[2,6-Difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine
CID 123305444
2-[6-[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123362711
[4-Fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 123377079

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 157072088) is 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCS(=O)(=O)CC2)ncn1.
What is the InChIKey of 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is ACNYKPCSUCMGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-12(2)27-17-8-14-13(7-15(17)20)10-21-19(14)16-9-18(23-11-22-16)24-3-5-28(25,26)6-4-24/h7-9,11-12H,3-6,10H2,1-2H3.
What are the key properties of 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 404.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 157072088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).