5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine

C14H18FN3 — CID 134502427

IUPAC5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine
SMILESC=C(/C=C\C=C(/C)F)CNc1ncc(CC)cn1
InChIInChI=1S/C14H18FN3/c1-4-13-9-17-14(18-10-13)16-8-11(2)6-5-7-12(3)15/h5-7,9-10H,2,4,8H2,1,3H3,(H,16,17,18)/b6-5-,12-7+
InChIKeyTXBSAOJIQAVGNU-UNKATYBDSA-N
MW247.32 g/mol
LogP3.44
Rot. Bonds6

About 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine

5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine (PubChem CID 134502427) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine
PubChem CID134502427
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine
SMILESC=C(/C=C\C=C(/C)F)CNc1ncc(CC)cn1
InChIInChI=1S/C14H18FN3/c1-4-13-9-17-14(18-10-13)16-8-11(2)6-5-7-12(3)15/h5-7,9-10H,2,4,8H2,1,3H3,(H,16,17,18)/b6-5-,12-7+
InChIKeyTXBSAOJIQAVGNU-UNKATYBDSA-N
XLogP3.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine?
The IUPAC name of 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine (CID 134502427) is 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine.
What is the SMILES notation for 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine?
The canonical SMILES for 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine is C=C(/C=C\C=C(/C)F)CNc1ncc(CC)cn1.
What is the InChIKey of 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine?
The InChIKey is TXBSAOJIQAVGNU-UNKATYBDSA-N. The full InChI is InChI=1S/C14H18FN3/c1-4-13-9-17-14(18-10-13)16-8-11(2)6-5-7-12(3)15/h5-7,9-10H,2,4,8H2,1,3H3,(H,16,17,18)/b6-5-,12-7+.
What are the key properties of 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine?
5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine has a molecular weight of 247.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(3Z,5E)-6-fluoro-2-methylidenehepta-3,5-dienyl]pyrimidin-2-amine is sourced from PubChem (CID 134502427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).