2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole

C19H22F3N5O2S — CID 138724984

About 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole

2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole (PubChem CID 138724984) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
• PubChem CID: 138724984
• Molecular Formula: C19H22F3N5O2S
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.14
• IUPAC Name: 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
• SMILES: C=CCOCC(F)(COC)CC1=C(c2cnn(C(F)F)c2)CN=C(c2nccs2)N1
• InChI: InChI=1S/C19H22F3N5O2S/c1-3-5-29-12-19(22,11-28-2)7-15-14(13-8-25-27(10-13)18(20)21)9-24-16(26-15)17-23-4-6-30-17/h3-4,6,8,10,18H,1,5,7,9,11-12H2,2H3,(H,24,26)
• InChIKey: KZFMCOJGKOIVLS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole?

The IUPAC name of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole (CID 138724984) is 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole.

What is the SMILES notation for 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole?

The canonical SMILES for 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole is C=CCOCC(F)(COC)CC1=C(c2cnn(C(F)F)c2)CN=C(c2nccs2)N1.

What is the InChIKey of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole?

The InChIKey is KZFMCOJGKOIVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-3-5-29-12-19(22,11-28-2)7-15-14(13-8-25-27(10-13)18(20)21)9-24-16(26-15)17-23-4-6-30-17/h3-4,6,8,10,18H,1,5,7,9,11-12H2,2H3,(H,24,26).

What are the key properties of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole?

2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole has a molecular weight of 441.48 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[2-fluoro-2-(methoxymethyl)-3-prop-2-enoxypropyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 138724984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).