propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H31N5O4 — CID 42660293

About propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42660293) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42660293
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)C(C(=O)OC(C)C)=C1C
• InChI: InChI=1S/C27H31N5O4/c1-5-6-14-32-18(4)23(25(33)36-17(2)3)24(31-27(32)35)20-8-7-9-22(15-20)30-26(34)29-21-12-10-19(16-28)11-13-21/h7-13,15,17,24H,5-6,14H2,1-4H3,(H,31,35)(H2,29,30,34)
• InChIKey: WRVJTOZZSKDKMS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 123.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42660293) is propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)C(C(=O)OC(C)C)=C1C.

What is the InChIKey of propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is WRVJTOZZSKDKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-5-6-14-32-18(4)23(25(33)36-17(2)3)24(31-27(32)35)20-8-7-9-22(15-20)30-26(34)29-21-12-10-19(16-28)11-13-21/h7-13,15,17,24H,5-6,14H2,1-4H3,(H,31,35)(H2,29,30,34).

What are the key properties of propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42660293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).