methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H25ClF2N4O4S — CID 146591180

About methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146591180) has the molecular formula C25H25ClF2N4O4S and a molecular weight of 551.02 g/mol. Its IUPAC name is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146591180
• Molecular Formula: C25H25ClF2N4O4S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.13
• IUPAC Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C23CC(NC(=O)OC(C)(C)C)(C2)C3)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C25H25ClF2N4O4S/c1-23(2,3)36-22(34)32-25-9-24(10-25,11-25)18-14(21(33)35-4)17(12-5-6-13(27)16(28)15(12)26)30-19(31-18)20-29-7-8-37-20/h5-8,17H,9-11H2,1-4H3,(H,30,31)(H,32,34)
• InChIKey: KCEAKGPSBSCTJY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 101.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146591180) is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C23CC(NC(=O)OC(C)(C)C)(C2)C3)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is KCEAKGPSBSCTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4S/c1-23(2,3)36-22(34)32-25-9-24(10-25,11-25)18-14(21(33)35-4)17(12-5-6-13(27)16(28)15(12)26)30-19(31-18)20-29-7-8-37-20/h5-8,17H,9-11H2,1-4H3,(H,30,31)(H,32,34).

What are the key properties of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 551.02 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146591180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).