1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal

C25H32F2N4O5S — CID 142350672

About 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal

1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal (PubChem CID 142350672) has the molecular formula C25H32F2N4O5S and a molecular weight of 538.62 g/mol. Its IUPAC name is 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal.

Molecular Properties

• Compound Name: 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal
• PubChem CID: 142350672
• Molecular Formula: C25H32F2N4O5S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.21
• IUPAC Name: 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal
• SMILES: C=CC=O.CO.COC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1.Cc1cccc(F)c1F
• InChI: InChI=1S/C14H18N4O3S.C7H6F2.C3H4O.CH4O/c1-20-14(19)10-8-16-12(13-15-2-7-22-13)17-11(10)9-18-3-5-21-6-4-18;1-5-3-2-4-6(8)7(5)9;1-2-3-4;1-2/h2,7H,3-6,8-9H2,1H3,(H,16,17);2-4H,1H3;2-3H,1H2;2H,1H3
• InChIKey: RMSUBMBAHCJRSW-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	2.51
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 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal?

The IUPAC name of 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal (CID 142350672) is 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal.

What is the SMILES notation for 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal?

The canonical SMILES for 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal is C=CC=O.CO.COC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1.Cc1cccc(F)c1F.

What is the InChIKey of 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal?

The InChIKey is RMSUBMBAHCJRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S.C7H6F2.C3H4O.CH4O/c1-20-14(19)10-8-16-12(13-15-2-7-22-13)17-11(10)9-18-3-5-21-6-4-18;1-5-3-2-4-6(8)7(5)9;1-2-3-4;1-2/h2,7H,3-6,8-9H2,1H3,(H,16,17);2-4H,1H3;2-3H,1H2;2H,1H3.

What are the key properties of 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal?

1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal has a molecular weight of 538.62 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal is sourced from PubChem (CID 142350672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).