ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C29H29ClF2N6O4S — CID 146344200

About ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146344200) has the molecular formula C29H29ClF2N6O4S and a molecular weight of 631.11 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146344200
• Molecular Formula: C29H29ClF2N6O4S
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.16
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C2CCN(c3ncc(C(=O)OCC)cn3)C(C)C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C29H29ClF2N6O4S/c1-4-41-27(39)17-13-34-29(35-14-17)38-10-8-16(12-15(38)3)23-20(28(40)42-5-2)24(18-6-7-19(31)22(32)21(18)30)37-25(36-23)26-33-9-11-43-26/h6-7,9,11,13-16,24H,4-5,8,10,12H2,1-3H3,(H,36,37)
• InChIKey: MAHXGLAZVDRLAC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 118.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.11
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146344200) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C2CCN(c3ncc(C(=O)OCC)cn3)C(C)C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is MAHXGLAZVDRLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O4S/c1-4-41-27(39)17-13-34-29(35-14-17)38-10-8-16(12-15(38)3)23-20(28(40)42-5-2)24(18-6-7-19(31)22(32)21(18)30)37-25(36-23)26-33-9-11-43-26/h6-7,9,11,13-16,24H,4-5,8,10,12H2,1-3H3,(H,36,37).

What are the key properties of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 631.11 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146344200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).