ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C30H44ClFN4O5S — CID 142350620

About ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350620) has the molecular formula C30H44ClFN4O5S and a molecular weight of 627.22 g/mol. Its IUPAC name is ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 142350620
• Molecular Formula: C30H44ClFN4O5S
• Molecular Weight: 627.22 g/mol
• Exact Mass: 626.27
• IUPAC Name: ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC.CC.CC.CO.COC(=O)C1=C(CN2CCO[C@H](/C=C/C=O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H22ClFN4O4S.3C2H6.CH4O/c1-32-23(31)19-18(13-29-7-9-33-15(12-29)3-2-8-30)27-21(22-26-6-10-34-22)28-20(19)16-5-4-14(25)11-17(16)24;4*1-2/h2-6,8,10-11,15,20H,7,9,12-13H2,1H3,(H,27,28);3*1-2H3;2H,1H3/b3-2+;;;;/t15-,20+;;;;/m1..../s1
• InChIKey: XDUBBAVOLRFIRJ-YOELDHJKSA-N
• XLogP: 5.60
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.22
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350620) is ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CC.CC.CC.CO.COC(=O)C1=C(CN2CCO[C@H](/C=C/C=O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is XDUBBAVOLRFIRJ-YOELDHJKSA-N. The full InChI is InChI=1S/C23H22ClFN4O4S.3C2H6.CH4O/c1-32-23(31)19-18(13-29-7-9-33-15(12-29)3-2-8-30)27-21(22-26-6-10-34-22)28-20(19)16-5-4-14(25)11-17(16)24;4*1-2/h2-6,8,10-11,15,20H,7,9,12-13H2,1H3,(H,27,28);3*1-2H3;2H,1H3/b3-2+;;;;/t15-,20+;;;;/m1..../s1.

What are the key properties of ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 627.22 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanol;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2R)-2-[(E)-3-oxoprop-1-enyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).