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

C29H38N4O4 — CID 42661576

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

methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661576) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661576
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2ccc(NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C29H38N4O4/c1-8-16-33-19(6)24(27(34)37-7)25(32-29(33)36)20-12-14-21(15-13-20)30-28(35)31-26-22(17(2)3)10-9-11-23(26)18(4)5/h9-15,17-18,25H,8,16H2,1-7H3,(H,32,36)(H2,30,31,35)
• InChIKey: XIAUURKPNBPQKZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661576) is methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2)C(C(=O)OC)=C1C.

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

The InChIKey is XIAUURKPNBPQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-8-16-33-19(6)24(27(34)37-7)25(32-29(33)36)20-12-14-21(15-13-20)30-28(35)31-26-22(17(2)3)10-9-11-23(26)18(4)5/h9-15,17-18,25H,8,16H2,1-7H3,(H,32,36)(H2,30,31,35).

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

methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).