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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Related Compounds

CID 57818677
CID 57818677
CID 57818817
CID 57818817
CID 57819189
CID 57819189
CID 57819335
CID 57819335
CID 59160683
CID 59160683
CID 70990460
CID 70990460
CID 70990490
CID 70990490
CID 71273034
CID 71273034
CID 71273037
CID 71273037
CID 71276288
CID 71276288
CID 71278240
CID 71278240
CID 87138194
CID 87138194

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).