2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline

C19H22FN5O3S — CID 123565799

IUPAC2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCS(=O)(=O)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C19H22FN5O3S/c1-19(2-3-19)28-16-8-12(14(21)9-13(16)20)18(22)15-10-17(24-11-23-15)25-4-6-29(26,27)7-5-25/h8-11,22H,2-7,21H2,1H3/b22-18-
InChIKeyCCWBGTIVIBWVRD-PYCFMQQDSA-N
MW419.48 g/mol
LogP1.78
Rot. Bonds5

About 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline

2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 123565799) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
PubChem CID123565799
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCS(=O)(=O)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C19H22FN5O3S/c1-19(2-3-19)28-16-8-12(14(21)9-13(16)20)18(22)15-10-17(24-11-23-15)25-4-6-29(26,27)7-5-25/h8-11,22H,2-7,21H2,1H3/b22-18-
InChIKeyCCWBGTIVIBWVRD-PYCFMQQDSA-N
XLogP1.78
TPSA122.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline (CID 123565799) is 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline is [H]/N=C(\c1cc(N2CCS(=O)(=O)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N.
What is the InChIKey of 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is CCWBGTIVIBWVRD-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-19(2-3-19)28-16-8-12(14(21)9-13(16)20)18(22)15-10-17(24-11-23-15)25-4-6-29(26,27)7-5-25/h8-11,22H,2-7,21H2,1H3/b22-18-.
What are the key properties of 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 419.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 123565799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).