N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide

C21H17N3O5 — CID 1102188

IUPACN-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide
SMILESCOc1ccc(-c2nc(NC(C)=O)c3c(=O)oc4ccccc4c3n2)cc1OC
InChIInChI=1S/C21H17N3O5/c1-11(25)22-20-17-18(13-6-4-5-7-14(13)29-21(17)26)23-19(24-20)12-8-9-15(27-2)16(10-12)28-3/h4-10H,1-3H3,(H,22,23,24,25)
InChIKeyXQPQWSWMFAWHOX-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.38
Rot. Bonds4

About N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide (PubChem CID 1102188) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide
PubChem CID1102188
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide
SMILESCOc1ccc(-c2nc(NC(C)=O)c3c(=O)oc4ccccc4c3n2)cc1OC
InChIInChI=1S/C21H17N3O5/c1-11(25)22-20-17-18(13-6-4-5-7-14(13)29-21(17)26)23-19(24-20)12-8-9-15(27-2)16(10-12)28-3/h4-10H,1-3H3,(H,22,23,24,25)
InChIKeyXQPQWSWMFAWHOX-UHFFFAOYSA-N
XLogP3.38
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide 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 N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide (CID 1102188) is N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide is COc1ccc(-c2nc(NC(C)=O)c3c(=O)oc4ccccc4c3n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide?
The InChIKey is XQPQWSWMFAWHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-11(25)22-20-17-18(13-6-4-5-7-14(13)29-21(17)26)23-19(24-20)12-8-9-15(27-2)16(10-12)28-3/h4-10H,1-3H3,(H,22,23,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 391.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 1102188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).