1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea

C15H30FN5O2 — CID 145147106

About 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea

1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 145147106) has the molecular formula C15H30FN5O2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 145147106
• Molecular Formula: C15H30FN5O2
• Molecular Weight: 331.44 g/mol
• Exact Mass: 331.24
• IUPAC Name: 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCO)NC(NC(=O)NC2CCC(F)C(C)C2)N1
• InChI: InChI=1S/C15H30FN5O2/c1-9-7-11(3-4-12(9)16)19-15(23)21-14-18-10(2)8-13(20-14)17-5-6-22/h9-14,17-18,20,22H,3-8H2,1-2H3,(H2,19,21,23)
• InChIKey: PQJCGKWUXAMUHQ-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 97.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.44
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 145147106) is 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCO)NC(NC(=O)NC2CCC(F)C(C)C2)N1.

What is the InChIKey of 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is PQJCGKWUXAMUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30FN5O2/c1-9-7-11(3-4-12(9)16)19-15(23)21-14-18-10(2)8-13(20-14)17-5-6-22/h9-14,17-18,20,22H,3-8H2,1-2H3,(H2,19,21,23).

What are the key properties of 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?

1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 331.44 g/mol, XLogP of -0.02, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 145147106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).