methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C26H24ClFN6O3S — CID 135243784

About methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 135243784) has the molecular formula C26H24ClFN6O3S and a molecular weight of 555.04 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 135243784
• Molecular Formula: C26H24ClFN6O3S
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.13
• IUPAC Name: methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2C3COCC34Cc3n[nH]c(C)c3C24)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H24ClFN6O3S/c1-12-19-16(33-32-12)8-26-11-37-10-18(26)34(22(19)26)9-17-20(25(35)36-2)21(14-4-3-13(28)7-15(14)27)31-23(30-17)24-29-5-6-38-24/h3-7,18,21-22H,8-11H2,1-2H3,(H,30,31)(H,32,33)/t18?,21-,22?,26?/m0/s1
• InChIKey: CRRKTRHPYBEUPI-YRRZKZLTSA-N
• XLogP: 3.48
• TPSA: 104.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 135243784) is methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2C3COCC34Cc3n[nH]c(C)c3C24)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is CRRKTRHPYBEUPI-YRRZKZLTSA-N. The full InChI is InChI=1S/C26H24ClFN6O3S/c1-12-19-16(33-32-12)8-26-11-37-10-18(26)34(22(19)26)9-17-20(25(35)36-2)21(14-4-3-13(28)7-15(14)27)31-23(30-17)24-29-5-6-38-24/h3-7,18,21-22H,8-11H2,1-2H3,(H,30,31)(H,32,33)/t18?,21-,22?,26?/m0/s1.

What are the key properties of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 555.04 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135243784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).