1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol

C25H28ClFN6OS — CID 137126275

About 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol

1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol (PubChem CID 137126275) has the molecular formula C25H28ClFN6OS and a molecular weight of 515.06 g/mol. Its IUPAC name is 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol
• PubChem CID: 137126275
• Molecular Formula: C25H28ClFN6OS
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol
• SMILES: CCC1C(CC(C)O)N1CC1=C(c2ccn(C)n2)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1
• InChI: InChI=1S/C25H28ClFN6OS/c1-4-20-21(11-14(2)34)33(20)13-19-22(18-7-9-32(3)31-18)23(16-6-5-15(27)12-17(16)26)30-24(29-19)25-28-8-10-35-25/h5-10,12,14,20-21,23,34H,4,11,13H2,1-3H3,(H,29,30)/t14?,20?,21?,23-,33?/m0/s1
• InChIKey: WEUDDPGATSKVMM-QPIAZORQSA-N
• XLogP: 4.41
• TPSA: 78.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol?

The IUPAC name of 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol (CID 137126275) is 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol.

What is the SMILES notation for 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol?

The canonical SMILES for 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol is CCC1C(CC(C)O)N1CC1=C(c2ccn(C)n2)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.

What is the InChIKey of 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol?

The InChIKey is WEUDDPGATSKVMM-QPIAZORQSA-N. The full InChI is InChI=1S/C25H28ClFN6OS/c1-4-20-21(11-14(2)34)33(20)13-19-22(18-7-9-32(3)31-18)23(16-6-5-15(27)12-17(16)26)30-24(29-19)25-28-8-10-35-25/h5-10,12,14,20-21,23,34H,4,11,13H2,1-3H3,(H,29,30)/t14?,20?,21?,23-,33?/m0/s1.

What are the key properties of 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol?

1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol has a molecular weight of 515.06 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-ethylaziridin-2-yl]propan-2-ol is sourced from PubChem (CID 137126275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).