methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate

C23H23ClFN5O4S — CID 146290253

About methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate

methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate (PubChem CID 146290253) has the molecular formula C23H23ClFN5O4S and a molecular weight of 519.99 g/mol. Its IUPAC name is methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate
• PubChem CID: 146290253
• Molecular Formula: C23H23ClFN5O4S
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.11
• IUPAC Name: methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/C1=C(CN2CCOC[C@H]2C(N)=O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H23ClFN5O4S/c1-33-19(31)5-4-15-17(11-30-7-8-34-12-18(30)21(26)32)28-22(23-27-6-9-35-23)29-20(15)14-3-2-13(25)10-16(14)24/h2-6,9-10,18,20H,7-8,11-12H2,1H3,(H2,26,32)(H,28,29)/b5-4+/t18-,20?/m0/s1
• InChIKey: OPFGFBCWJCMSFN-LOPAGFLXSA-N
• XLogP: 2.20
• TPSA: 119.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate (CID 146290253) is methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate is COC(=O)/C=C/C1=C(CN2CCOC[C@H]2C(N)=O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate?

The InChIKey is OPFGFBCWJCMSFN-LOPAGFLXSA-N. The full InChI is InChI=1S/C23H23ClFN5O4S/c1-33-19(31)5-4-15-17(11-30-7-8-34-12-18(30)21(26)32)28-22(23-27-6-9-35-23)29-20(15)14-3-2-13(25)10-16(14)24/h2-6,9-10,18,20H,7-8,11-12H2,1H3,(H2,26,32)(H,28,29)/b5-4+/t18-,20?/m0/s1.

What are the key properties of methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate?

methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate has a molecular weight of 519.99 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 146290253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).