methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C30H29ClF2N4O5S — CID 158440302

About methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 158440302) has the molecular formula C30H29ClF2N4O5S and a molecular weight of 631.10 g/mol. Its IUPAC name is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 158440302
• Molecular Formula: C30H29ClF2N4O5S
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.15
• IUPAC Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C2CCc3nc(C4CCC(C(=O)OC)CC4)oc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C30H29ClF2N4O5S/c1-40-29(38)15-5-3-14(4-6-15)27-35-19-10-7-16(13-20(19)42-27)24-21(30(39)41-2)25(17-8-9-18(32)23(33)22(17)31)37-26(36-24)28-34-11-12-43-28/h8-9,11-12,14-16,25H,3-7,10,13H2,1-2H3,(H,36,37)
• InChIKey: CDMYNXXCIXVNHA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.10
LogP ≤ 5	5.83
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 methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 158440302) is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-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-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CCc3nc(C4CCC(C(=O)OC)CC4)oc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is CDMYNXXCIXVNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O5S/c1-40-29(38)15-5-3-14(4-6-15)27-35-19-10-7-16(13-20(19)42-27)24-21(30(39)41-2)25(17-8-9-18(32)23(33)22(17)31)37-26(36-24)28-34-11-12-43-28/h8-9,11-12,14-16,25H,3-7,10,13H2,1-2H3,(H,36,37).

What are the key properties of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 631.10 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxycarbonylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 158440302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).