methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C23H24F2N4O4 — CID 93098777

About methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93098777) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93098777
• Molecular Formula: C23H24F2N4O4
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.18
• IUPAC Name: methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)N[C@@H](c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C23H24F2N4O4/c1-4-11-29-13(2)19(21(30)33-3)20(28-23(29)32)14-5-8-16(9-6-14)26-22(31)27-18-10-7-15(24)12-17(18)25/h5-10,12,20H,4,11H2,1-3H3,(H,28,32)(H2,26,27,31)/t20-/m0/s1
• InChIKey: SIROFUXIEBIJEN-FQEVSTJZSA-N
• XLogP: 4.53
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 93098777) is methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)N[C@@H](c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)C(C(=O)OC)=C1C.

What is the InChIKey of methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is SIROFUXIEBIJEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-4-11-29-13(2)19(21(30)33-3)20(28-23(29)32)14-5-8-16(9-6-14)26-22(31)27-18-10-7-15(24)12-17(18)25/h5-10,12,20H,4,11H2,1-3H3,(H,28,32)(H2,26,27,31)/t20-/m0/s1.

What are the key properties of methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93098777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).