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

C23H25BrN4O4 — CID 93098772

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

methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93098772) has the molecular formula C23H25BrN4O4 and a molecular weight of 501.38 g/mol. Its IUPAC name is methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93098772
• Molecular Formula: C23H25BrN4O4
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.11
• IUPAC Name: methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)N[C@H](c2ccc(NC(=O)Nc3ccccc3Br)cc2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C23H25BrN4O4/c1-4-13-28-14(2)19(21(29)32-3)20(27-23(28)31)15-9-11-16(12-10-15)25-22(30)26-18-8-6-5-7-17(18)24/h5-12,20H,4,13H2,1-3H3,(H,27,31)(H2,25,26,30)/t20-/m1/s1
• InChIKey: ZXHWSYYWSUPNSK-HXUWFJFHSA-N
• XLogP: 5.02
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 93098772) is methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)N[C@H](c2ccc(NC(=O)Nc3ccccc3Br)cc2)C(C(=O)OC)=C1C.

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

The InChIKey is ZXHWSYYWSUPNSK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25BrN4O4/c1-4-13-28-14(2)19(21(29)32-3)20(27-23(28)31)15-9-11-16(12-10-15)25-22(30)26-18-8-6-5-7-17(18)24/h5-12,20H,4,13H2,1-3H3,(H,27,31)(H2,25,26,30)/t20-/m1/s1.

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

methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 501.38 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93098772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).