(Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal

C8H9N3O2 — CID 89015165

IUPAC(Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal
SMILESCOc1ncc(/C=C(\N)C=O)cn1
InChIInChI=1S/C8H9N3O2/c1-13-8-10-3-6(4-11-8)2-7(9)5-12/h2-5H,9H2,1H3/b7-2-
InChIKeyVIMSPUGXDCKGCL-UQCOIBPSSA-N
MW179.18 g/mol
LogP-0.02
Rot. Bonds3

About (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal

(Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal (PubChem CID 89015165) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal.

Molecular Properties

Compound Name(Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal
PubChem CID89015165
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name(Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal
SMILESCOc1ncc(/C=C(\N)C=O)cn1
InChIInChI=1S/C8H9N3O2/c1-13-8-10-3-6(4-11-8)2-7(9)5-12/h2-5H,9H2,1H3/b7-2-
InChIKeyVIMSPUGXDCKGCL-UQCOIBPSSA-N
XLogP-0.02
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal?
The IUPAC name of (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal (CID 89015165) is (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal.
What is the SMILES notation for (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal?
The canonical SMILES for (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal is COc1ncc(/C=C(\N)C=O)cn1.
What is the InChIKey of (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal?
The InChIKey is VIMSPUGXDCKGCL-UQCOIBPSSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-13-8-10-3-6(4-11-8)2-7(9)5-12/h2-5H,9H2,1H3/b7-2-.
What are the key properties of (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal?
(Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal has a molecular weight of 179.18 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal is sourced from PubChem (CID 89015165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).