N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

C15H23F3N4O2 — CID 136561977

IUPACN'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(CCCNc1cc(OC2CCOCC2)ncn1)CC(F)(F)F
InChIInChI=1S/C15H23F3N4O2/c1-22(10-15(16,17)18)6-2-5-19-13-9-14(21-11-20-13)24-12-3-7-23-8-4-12/h9,11-12H,2-8,10H2,1H3,(H,19,20,21)
InChIKeyCKWPUKUGBCJWNV-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.33
Rot. Bonds8

About N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (PubChem CID 136561977) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
PubChem CID136561977
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC NameN'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(CCCNc1cc(OC2CCOCC2)ncn1)CC(F)(F)F
InChIInChI=1S/C15H23F3N4O2/c1-22(10-15(16,17)18)6-2-5-19-13-9-14(21-11-20-13)24-12-3-7-23-8-4-12/h9,11-12H,2-8,10H2,1H3,(H,19,20,21)
InChIKeyCKWPUKUGBCJWNV-UHFFFAOYSA-N
XLogP2.33
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (CID 136561977) is N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is CN(CCCNc1cc(OC2CCOCC2)ncn1)CC(F)(F)F.
What is the InChIKey of N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The InChIKey is CKWPUKUGBCJWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-22(10-15(16,17)18)6-2-5-19-13-9-14(21-11-20-13)24-12-3-7-23-8-4-12/h9,11-12H,2-8,10H2,1H3,(H,19,20,21).
What are the key properties of N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine has a molecular weight of 348.37 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[6-(oxan-4-yloxy)pyrimidin-4-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is sourced from PubChem (CID 136561977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).