N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine

C14H16FN3 — CID 174028718

IUPACN-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine
SMILESC=C/C(=C/F)NC1=NC=NC(/C=C/C=C\C)C1=C
InChIInChI=1S/C14H16FN3/c1-4-6-7-8-13-11(3)14(17-10-16-13)18-12(5-2)9-15/h4-10,13H,2-3H2,1H3,(H,16,17,18)/b6-4-,8-7+,12-9-
InChIKeyBTFGHZIVFZNECD-UHHCIQFISA-N
MW245.30 g/mol
LogP3.07
Rot. Bonds4

About N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine

N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine (PubChem CID 174028718) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine.

Molecular Properties

Compound NameN-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine
PubChem CID174028718
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC NameN-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine
SMILESC=C/C(=C/F)NC1=NC=NC(/C=C/C=C\C)C1=C
InChIInChI=1S/C14H16FN3/c1-4-6-7-8-13-11(3)14(17-10-16-13)18-12(5-2)9-15/h4-10,13H,2-3H2,1H3,(H,16,17,18)/b6-4-,8-7+,12-9-
InChIKeyBTFGHZIVFZNECD-UHHCIQFISA-N
XLogP3.07
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.07
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 N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine?
The IUPAC name of N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine (CID 174028718) is N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine.
What is the SMILES notation for N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine?
The canonical SMILES for N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine is C=C/C(=C/F)NC1=NC=NC(/C=C/C=C\C)C1=C.
What is the InChIKey of N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine?
The InChIKey is BTFGHZIVFZNECD-UHHCIQFISA-N. The full InChI is InChI=1S/C14H16FN3/c1-4-6-7-8-13-11(3)14(17-10-16-13)18-12(5-2)9-15/h4-10,13H,2-3H2,1H3,(H,16,17,18)/b6-4-,8-7+,12-9-.
What are the key properties of N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine?
N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine has a molecular weight of 245.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine is sourced from PubChem (CID 174028718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).