N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide

C22H19N3O5 — CID 2226121

IUPACN-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide
SMILESCCOc1ccc(-c2nc(NC(C)=O)c3c(=O)oc4c(OC)cccc4c3n2)cc1
InChIInChI=1S/C22H19N3O5/c1-4-29-14-10-8-13(9-11-14)20-24-18-15-6-5-7-16(28-3)19(15)30-22(27)17(18)21(25-20)23-12(2)26/h5-11H,4H2,1-3H3,(H,23,24,25,26)
InChIKeyGXKPQEVHARYSSH-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.77
Rot. Bonds5

About N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide

N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide (PubChem CID 2226121) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide
PubChem CID2226121
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide
SMILESCCOc1ccc(-c2nc(NC(C)=O)c3c(=O)oc4c(OC)cccc4c3n2)cc1
InChIInChI=1S/C22H19N3O5/c1-4-29-14-10-8-13(9-11-14)20-24-18-15-6-5-7-16(28-3)19(15)30-22(27)17(18)21(25-20)23-12(2)26/h5-11H,4H2,1-3H3,(H,23,24,25,26)
InChIKeyGXKPQEVHARYSSH-UHFFFAOYSA-N
XLogP3.77
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.77
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'}

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Related Compounds

2-(4-methoxyphenyl)-N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)acetamide
CID 3558784
3,3-dimethyl-N-(4-methyl-5-oxo-5H-chromeno[4,3-b]pyridin-2-yl)butanamide
CID 3236750
N-(4-methyl-5-oxo-5H-chromeno[4,3-b]pyridin-2-yl)pentanamide
CID 3241673
N-(4-methyl-5-oxo-5H-chromeno[4,3-b]pyridin-2-yl)cyclohexanecarboxamide
CID 3242274
2-fluoro-N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)benzamide
CID 4137748
N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-2-(3-methylphenyl)acetamide
CID 4146378
N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-2-phenylacetamide
CID 4462518
Ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
CID 42618136
N-(4-methyl-5-oxo-5H-chromeno[4,3-b]pyridin-2-yl)benzamide
CID 4197169
2-ethyl-N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)butanamide
CID 4199625
3-methoxy-N-(4-methyl-5-oxo-5H-chromeno[4,3-b]pyridin-2-yl)benzamide
CID 4384136
N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)butanamide
CID 4459714

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide (CID 2226121) is N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide is CCOc1ccc(-c2nc(NC(C)=O)c3c(=O)oc4c(OC)cccc4c3n2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide?
The InChIKey is GXKPQEVHARYSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-4-29-14-10-8-13(9-11-14)20-24-18-15-6-5-7-16(28-3)19(15)30-22(27)17(18)21(25-20)23-12(2)26/h5-11H,4H2,1-3H3,(H,23,24,25,26).
What are the key properties of N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide?
N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 405.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 2226121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).