1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea

C19H38N6O2 — CID 140900513

About 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea

1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900513) has the molecular formula C19H38N6O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
• PubChem CID: 140900513
• Molecular Formula: C19H38N6O2
• Molecular Weight: 382.55 g/mol
• Exact Mass: 382.31
• IUPAC Name: 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
• SMILES: COC1CCC(NC(=O)NC2NC(C)CC(NCCC3CCCN3)N2)CC1
• InChI: InChI=1S/C19H38N6O2/c1-13-12-17(21-11-9-14-4-3-10-20-14)24-18(22-13)25-19(26)23-15-5-7-16(27-2)8-6-15/h13-18,20-22,24H,3-12H2,1-2H3,(H2,23,25,26)
• InChIKey: UKCPUSFCGRIDJH-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 98.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.55
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (CID 140900513) is 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is COC1CCC(NC(=O)NC2NC(C)CC(NCCC3CCCN3)N2)CC1.

What is the InChIKey of 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?

The InChIKey is UKCPUSFCGRIDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O2/c1-13-12-17(21-11-9-14-4-3-10-20-14)24-18(22-13)25-19(26)23-15-5-7-16(27-2)8-6-15/h13-18,20-22,24H,3-12H2,1-2H3,(H2,23,25,26).

What are the key properties of 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?

1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 382.55 g/mol, XLogP of 0.56, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).