1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea

C15H28F4N6O — CID 140900463

IUPAC1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C15H28F4N6O/c1-8-6-12(21-5-4-20)24-13(22-8)25-14(26)23-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,21-22,24H,2-7,20H2,1H3,(H2,23,25,26)
InChIKeyQLAAWBOWEOHBCJ-UHFFFAOYSA-N
MW384.42 g/mol
LogP0.48
Rot. Bonds5

About 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea

1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900463) has the molecular formula C15H28F4N6O and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900463
Molecular FormulaC15H28F4N6O
Molecular Weight384.42 g/mol
Exact Mass384.23
IUPAC Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C15H28F4N6O/c1-8-6-12(21-5-4-20)24-13(22-8)25-14(26)23-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,21-22,24H,2-7,20H2,1H3,(H2,23,25,26)
InChIKeyQLAAWBOWEOHBCJ-UHFFFAOYSA-N
XLogP0.48
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.42
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea with MolForge

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Related Compounds

US20240262804, Example 14
CID 172430221
US20240262804, Example 15
CID 172430222
US20240262804, Example 16
CID 172430223
US20240262804, Example 52
CID 172430242
US20240262804, Example 66
CID 172430250
N-[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67198553
N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469604
N-[4-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide
CID 69713225
N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 77238978
N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 77657955
1-Piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 123276512
1-[4-(Ethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900402

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea (CID 140900463) is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCN)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is QLAAWBOWEOHBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F4N6O/c1-8-6-12(21-5-4-20)24-13(22-8)25-14(26)23-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,21-22,24H,2-7,20H2,1H3,(H2,23,25,26).
What are the key properties of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 384.42 g/mol, XLogP of 0.48, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).