N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine

C15H17F3N4 — CID 117224198

IUPACN'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C15H17F3N4/c16-15(17,18)13-4-2-11(3-5-13)8-12-9-21-14(22-10-12)20-7-1-6-19/h2-5,9-10H,1,6-8,19H2,(H,20,21,22)
InChIKeyNXMOGLXAQNBKCT-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.85
Rot. Bonds6

About N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine

N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 117224198) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine
PubChem CID117224198
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC NameN'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C15H17F3N4/c16-15(17,18)13-4-2-11(3-5-13)8-12-9-21-14(22-10-12)20-7-1-6-19/h2-5,9-10H,1,6-8,19H2,(H,20,21,22)
InChIKeyNXMOGLXAQNBKCT-UHFFFAOYSA-N
XLogP2.85
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine (CID 117224198) is N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine is NCCCNc1ncc(Cc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is NXMOGLXAQNBKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c16-15(17,18)13-4-2-11(3-5-13)8-12-9-21-14(22-10-12)20-7-1-6-19/h2-5,9-10H,1,6-8,19H2,(H,20,21,22).
What are the key properties of N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine?
N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 310.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 117224198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).