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

C27H34N4O5 — CID 5227088

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

propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5227088) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 5227088
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)NC(c2cccc(NC(=O)Nc3cccc(OC)c3)c2)C(C(=O)OC(C)C)=C1C
• InChI: InChI=1S/C27H34N4O5/c1-6-7-14-31-18(4)23(25(32)36-17(2)3)24(30-27(31)34)19-10-8-11-20(15-19)28-26(33)29-21-12-9-13-22(16-21)35-5/h8-13,15-17,24H,6-7,14H2,1-5H3,(H,30,34)(H2,28,29,33)
• InChIKey: SQSTYGVIXFQSPN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.43
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-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 5227088) is propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)Nc3cccc(OC)c3)c2)C(C(=O)OC(C)C)=C1C.

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

The InChIKey is SQSTYGVIXFQSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-6-7-14-31-18(4)23(25(32)36-17(2)3)24(30-27(31)34)19-10-8-11-20(15-19)28-26(33)29-21-12-9-13-22(16-21)35-5/h8-13,15-17,24H,6-7,14H2,1-5H3,(H,30,34)(H2,28,29,33).

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

propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 5.43, 9 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-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5227088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).