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

C16H31F3N6O — CID 140900615

IUPAC1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCCN)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C16H31F3N6O/c1-10-9-13(21-8-2-7-20)24-14(22-10)25-15(26)23-12-5-3-11(4-6-12)16(17,18)19/h10-14,21-22,24H,2-9,20H2,1H3,(H2,23,25,26)
InChIKeyDZNBTWFOBIFHTP-UHFFFAOYSA-N
MW380.46 g/mol
LogP0.93
Rot. Bonds6

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

1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900615) has the molecular formula C16H31F3N6O and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900615
Molecular FormulaC16H31F3N6O
Molecular Weight380.46 g/mol
Exact Mass380.25
IUPAC Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCCN)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C16H31F3N6O/c1-10-9-13(21-8-2-7-20)24-14(22-10)25-15(26)23-12-5-3-11(4-6-12)16(17,18)19/h10-14,21-22,24H,2-9,20H2,1H3,(H2,23,25,26)
InChIKeyDZNBTWFOBIFHTP-UHFFFAOYSA-N
XLogP0.93
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 140900615) is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCCN)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1.
What is the InChIKey of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is DZNBTWFOBIFHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N6O/c1-10-9-13(21-8-2-7-20)24-14(22-10)25-15(26)23-12-5-3-11(4-6-12)16(17,18)19/h10-14,21-22,24H,2-9,20H2,1H3,(H2,23,25,26).
What are the key properties of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 380.46 g/mol, XLogP of 0.93, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).