(E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile

C20H23N3O3 — CID 71034065

IUPAC(E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile
SMILESCOc1nc(OC)c(C(C)C)c(C(=O)C2C=C(C)C=C(/C=C/C#N)C2)n1
InChIInChI=1S/C20H23N3O3/c1-12(2)16-17(22-20(26-5)23-19(16)25-4)18(24)15-10-13(3)9-14(11-15)7-6-8-21/h6-7,9-10,12,15H,11H2,1-5H3/b7-6+
InChIKeyZXCUZFTUSWNNJK-VOTSOKGWSA-N
MW353.42 g/mol
LogP3.77
Rot. Bonds6

About (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile

(E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile (PubChem CID 71034065) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile
PubChem CID71034065
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile
SMILESCOc1nc(OC)c(C(C)C)c(C(=O)C2C=C(C)C=C(/C=C/C#N)C2)n1
InChIInChI=1S/C20H23N3O3/c1-12(2)16-17(22-20(26-5)23-19(16)25-4)18(24)15-10-13(3)9-14(11-15)7-6-8-21/h6-7,9-10,12,15H,11H2,1-5H3/b7-6+
InChIKeyZXCUZFTUSWNNJK-VOTSOKGWSA-N
XLogP3.77
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile (CID 71034065) is (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile is COc1nc(OC)c(C(C)C)c(C(=O)C2C=C(C)C=C(/C=C/C#N)C2)n1.
What is the InChIKey of (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile?
The InChIKey is ZXCUZFTUSWNNJK-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12(2)16-17(22-20(26-5)23-19(16)25-4)18(24)15-10-13(3)9-14(11-15)7-6-8-21/h6-7,9-10,12,15H,11H2,1-5H3/b7-6+.
What are the key properties of (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile?
(E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile has a molecular weight of 353.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,6-dimethoxy-5-propan-2-ylpyrimidine-4-carbonyl)-3-methylcyclohexa-1,3-dien-1-yl]prop-2-enenitrile is sourced from PubChem (CID 71034065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).