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

C14H17FN4 — CID 117224403

IUPACN'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1nccc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H17FN4/c15-12-4-2-11(3-5-12)10-13-6-9-18-14(19-13)17-8-1-7-16/h2-6,9H,1,7-8,10,16H2,(H,17,18,19)
InChIKeyHTNXTAXJXAAHOY-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.97
Rot. Bonds6

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

N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 117224403) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
PubChem CID117224403
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC NameN'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1nccc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H17FN4/c15-12-4-2-11(3-5-12)10-13-6-9-18-14(19-13)17-8-1-7-16/h2-6,9H,1,7-8,10,16H2,(H,17,18,19)
InChIKeyHTNXTAXJXAAHOY-UHFFFAOYSA-N
XLogP1.97
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.97
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'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine (CID 117224403) is N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine is NCCCNc1nccc(Cc2ccc(F)cc2)n1.
What is the InChIKey of N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is HTNXTAXJXAAHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4/c15-12-4-2-11(3-5-12)10-13-6-9-18-14(19-13)17-8-1-7-16/h2-6,9H,1,7-8,10,16H2,(H,17,18,19).
What are the key properties of N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine?
N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 260.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 117224403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).