5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine

C22H34N4 — CID 174295301

IUPAC5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine
SMILESC=CCCC(CC=C)C(C)N1C=C(/C=C/CNC(C)=CC)C(N)=NC1=C
InChIInChI=1S/C22H34N4/c1-7-10-13-20(12-8-2)18(5)26-16-21(22(23)25-19(26)6)14-11-15-24-17(4)9-3/h7-9,11,14,16,18,20,24H,1-2,6,10,12-13,15H2,3-5H3,(H2,23,25)/b14-11+,17-9?
InChIKeyVJJXFUHHBCXCLU-AMYKVHRYSA-N
MW354.54 g/mol
LogP4.63
Rot. Bonds11

About 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine

5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine (PubChem CID 174295301) has the molecular formula C22H34N4 and a molecular weight of 354.54 g/mol. Its IUPAC name is 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine
PubChem CID174295301
Molecular FormulaC22H34N4
Molecular Weight354.54 g/mol
Exact Mass354.28
IUPAC Name5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine
SMILESC=CCCC(CC=C)C(C)N1C=C(/C=C/CNC(C)=CC)C(N)=NC1=C
InChIInChI=1S/C22H34N4/c1-7-10-13-20(12-8-2)18(5)26-16-21(22(23)25-19(26)6)14-11-15-24-17(4)9-3/h7-9,11,14,16,18,20,24H,1-2,6,10,12-13,15H2,3-5H3,(H2,23,25)/b14-11+,17-9?
InChIKeyVJJXFUHHBCXCLU-AMYKVHRYSA-N
XLogP4.63
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine (CID 174295301) is 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine is C=CCCC(CC=C)C(C)N1C=C(/C=C/CNC(C)=CC)C(N)=NC1=C.
What is the InChIKey of 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine?
The InChIKey is VJJXFUHHBCXCLU-AMYKVHRYSA-N. The full InChI is InChI=1S/C22H34N4/c1-7-10-13-20(12-8-2)18(5)26-16-21(22(23)25-19(26)6)14-11-15-24-17(4)9-3/h7-9,11,14,16,18,20,24H,1-2,6,10,12-13,15H2,3-5H3,(H2,23,25)/b14-11+,17-9?.
What are the key properties of 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine?
5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine has a molecular weight of 354.54 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(but-2-en-2-ylamino)prop-1-enyl]-2-methylidene-1-(3-prop-2-enylhept-6-en-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 174295301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).