ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane

C27H28ClF2N5O4S — CID 160655887

About ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane (PubChem CID 160655887) has the molecular formula C27H28ClF2N5O4S and a molecular weight of 592.07 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane
• PubChem CID: 160655887
• Molecular Formula: C27H28ClF2N5O4S
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.15
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane
• SMILES: C.CCOC(=O)C1=C(C2CCc3nn(CC(=O)OC)cc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C26H24ClF2N5O4S.CH4/c1-3-38-26(36)19-22(13-4-7-17-14(10-13)11-34(33-17)12-18(35)37-2)31-24(25-30-8-9-39-25)32-23(19)15-5-6-16(28)21(29)20(15)27;/h5-6,8-9,11,13,23H,3-4,7,10,12H2,1-2H3,(H,31,32);1H4
• InChIKey: RLASNXHQOXCTAG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane?

The IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane (CID 160655887) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane.

What is the SMILES notation for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane?

The canonical SMILES for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane is C.CCOC(=O)C1=C(C2CCc3nn(CC(=O)OC)cc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane?

The InChIKey is RLASNXHQOXCTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O4S.CH4/c1-3-38-26(36)19-22(13-4-7-17-14(10-13)11-34(33-17)12-18(35)37-2)31-24(25-30-8-9-39-25)32-23(19)15-5-6-16(28)21(29)20(15)27;/h5-6,8-9,11,13,23H,3-4,7,10,12H2,1-2H3,(H,31,32);1H4.

What are the key properties of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane?

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane has a molecular weight of 592.07 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane is sourced from PubChem (CID 160655887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).