ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate

C22H22N2O5 — CID 163203823

IUPACethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
SMILESC#CCn1c(C)nc2c(c1=O)C(c1ccc(OC)cc1)C(C(=O)OCC)=C(C)O2
InChIInChI=1S/C22H22N2O5/c1-6-12-24-14(4)23-20-19(21(24)25)18(15-8-10-16(27-5)11-9-15)17(13(3)29-20)22(26)28-7-2/h1,8-11,18H,7,12H2,2-5H3
InChIKeyFMSFPTCHBHFKHB-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.55
Rot. Bonds5

About ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate

ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 163203823) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID163203823
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
SMILESC#CCn1c(C)nc2c(c1=O)C(c1ccc(OC)cc1)C(C(=O)OCC)=C(C)O2
InChIInChI=1S/C22H22N2O5/c1-6-12-24-14(4)23-20-19(21(24)25)18(15-8-10-16(27-5)11-9-15)17(13(3)29-20)22(26)28-7-2/h1,8-11,18H,7,12H2,2-5H3
InChIKeyFMSFPTCHBHFKHB-UHFFFAOYSA-N
XLogP2.55
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate (CID 163203823) is ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate is C#CCn1c(C)nc2c(c1=O)C(c1ccc(OC)cc1)C(C(=O)OCC)=C(C)O2.
What is the InChIKey of ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FMSFPTCHBHFKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-6-12-24-14(4)23-20-19(21(24)25)18(15-8-10-16(27-5)11-9-15)17(13(3)29-20)22(26)28-7-2/h1,8-11,18H,7,12H2,2-5H3.
What are the key properties of ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 163203823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).