4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

C20H21FN4O3S — CID 146895057

IUPAC4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CCS(=O)(=O)CC3)ncn2)CC1
InChIInChI=1S/C20H21FN4O3S/c1-20(2-3-20)28-17-9-14-13(8-15(17)21)11-22-19(14)16-10-18(24-12-23-16)25-4-6-29(26,27)7-5-25/h8-10,12H,2-7,11H2,1H3
InChIKeyTWLZLYQLWRUZFI-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.13
Rot. Bonds4

About 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 146895057) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID146895057
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CCS(=O)(=O)CC3)ncn2)CC1
InChIInChI=1S/C20H21FN4O3S/c1-20(2-3-20)28-17-9-14-13(8-15(17)21)11-22-19(14)16-10-18(24-12-23-16)25-4-6-29(26,27)7-5-25/h8-10,12H,2-7,11H2,1H3
InChIKeyTWLZLYQLWRUZFI-UHFFFAOYSA-N
XLogP2.13
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline
CID 45274835
(4-fluoro-2-methyl-5-propan-2-yloxyphenyl)-[6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 90400102
[4-Fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanimine
CID 123245143
2-[6-[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123362711
4-(4,4-Difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine
CID 123392253
5-Fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline
CID 123424969
2-[6-(4-Cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123492147
[4-Fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine
CID 123511335
[4-Fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine
CID 123517509
2-[6-(1,1-Dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123565799
[6-(3,3-Difluoropyrrolidin-1-yl)pyrimidin-4-yl]-[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methanimine
CID 123643874
N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine
CID 123718190

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 146895057) is 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CCS(=O)(=O)CC3)ncn2)CC1.
What is the InChIKey of 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is TWLZLYQLWRUZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-20(2-3-20)28-17-9-14-13(8-15(17)21)11-22-19(14)16-10-18(24-12-23-16)25-4-6-29(26,27)7-5-25/h8-10,12H,2-7,11H2,1H3.
What are the key properties of 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 416.48 g/mol, XLogP of 2.13, 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-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 146895057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).