2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine

C13H18FN3O — CID 118311793

IUPAC2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine
SMILESC/C=C(\C=C/C(C)C)COc1ncc(F)c(N)n1
InChIInChI=1S/C13H18FN3O/c1-4-10(6-5-9(2)3)8-18-13-16-7-11(14)12(15)17-13/h4-7,9H,8H2,1-3H3,(H2,15,16,17)/b6-5-,10-4+
InChIKeyORDPZFHGJKGILC-QYONPMAVSA-N
MW251.30 g/mol
LogP2.74
Rot. Bonds5

About 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine

2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine (PubChem CID 118311793) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine
PubChem CID118311793
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine
SMILESC/C=C(\C=C/C(C)C)COc1ncc(F)c(N)n1
InChIInChI=1S/C13H18FN3O/c1-4-10(6-5-9(2)3)8-18-13-16-7-11(14)12(15)17-13/h4-7,9H,8H2,1-3H3,(H2,15,16,17)/b6-5-,10-4+
InChIKeyORDPZFHGJKGILC-QYONPMAVSA-N
XLogP2.74
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine (CID 118311793) is 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine is C/C=C(\C=C/C(C)C)COc1ncc(F)c(N)n1.
What is the InChIKey of 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine?
The InChIKey is ORDPZFHGJKGILC-QYONPMAVSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-4-10(6-5-9(2)3)8-18-13-16-7-11(14)12(15)17-13/h4-7,9H,8H2,1-3H3,(H2,15,16,17)/b6-5-,10-4+.
What are the key properties of 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine?
2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine has a molecular weight of 251.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,2E)-2-ethylidene-5-methylhex-3-enoxy]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 118311793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).