(E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal

C14H17N3O — CID 138748391

IUPAC(E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal
SMILESCCC(/C=C(\C)C=O)n1ccc2c(C)ncnc21
InChIInChI=1S/C14H17N3O/c1-4-12(7-10(2)8-18)17-6-5-13-11(3)15-9-16-14(13)17/h5-9,12H,4H2,1-3H3/b10-7+
InChIKeyJYOIPRRLEVDUOB-JXMROGBWSA-N
MW243.31 g/mol
LogP2.84
Rot. Bonds4

About (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal

(E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal (PubChem CID 138748391) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal
PubChem CID138748391
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal
SMILESCCC(/C=C(\C)C=O)n1ccc2c(C)ncnc21
InChIInChI=1S/C14H17N3O/c1-4-12(7-10(2)8-18)17-6-5-13-11(3)15-9-16-14(13)17/h5-9,12H,4H2,1-3H3/b10-7+
InChIKeyJYOIPRRLEVDUOB-JXMROGBWSA-N
XLogP2.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal?
The IUPAC name of (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal (CID 138748391) is (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal.
What is the SMILES notation for (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal?
The canonical SMILES for (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal is CCC(/C=C(\C)C=O)n1ccc2c(C)ncnc21.
What is the InChIKey of (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal?
The InChIKey is JYOIPRRLEVDUOB-JXMROGBWSA-N. The full InChI is InChI=1S/C14H17N3O/c1-4-12(7-10(2)8-18)17-6-5-13-11(3)15-9-16-14(13)17/h5-9,12H,4H2,1-3H3/b10-7+.
What are the key properties of (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal?
(E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal has a molecular weight of 243.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)hex-2-enal is sourced from PubChem (CID 138748391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).