cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H31N3O3 — CID 1036110

About cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1036110) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 1036110
• Molecular Formula: C22H31N3O3
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.24
• IUPAC Name: cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc1
• InChI: InChI=1S/C22H31N3O3/c1-4-25(5-2)17-13-11-16(12-14-17)20-19(15(3)23-22(27)24-20)21(26)28-18-9-7-6-8-10-18/h11-14,18,20H,4-10H2,1-3H3,(H2,23,24,27)/t20-/m1/s1
• InChIKey: XBHGAIGVEQYRLJ-HXUWFJFHSA-N
• XLogP: 4.04
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1036110) is cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc1.

What is the InChIKey of cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is XBHGAIGVEQYRLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-25(5-2)17-13-11-16(12-14-17)20-19(15(3)23-22(27)24-20)21(26)28-18-9-7-6-8-10-18/h11-14,18,20H,4-10H2,1-3H3,(H2,23,24,27)/t20-/m1/s1.

What are the key properties of cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1036110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).