3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one

C21H21N3O5 — CID 121017574

IUPAC3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCC(Oc4nc(C)cc(C)n4)C3)c(=O)oc12
InChIInChI=1S/C21H21N3O5/c1-12-9-13(2)23-21(22-12)28-15-7-8-24(11-15)19(25)16-10-14-5-4-6-17(27-3)18(14)29-20(16)26/h4-6,9-10,15H,7-8,11H2,1-3H3
InChIKeyLKOZZZRIDNSKND-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.50
Rot. Bonds4

About 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one

3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 121017574) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID121017574
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCC(Oc4nc(C)cc(C)n4)C3)c(=O)oc12
InChIInChI=1S/C21H21N3O5/c1-12-9-13(2)23-21(22-12)28-15-7-8-24(11-15)19(25)16-10-14-5-4-6-17(27-3)18(14)29-20(16)26/h4-6,9-10,15H,7-8,11H2,1-3H3
InChIKeyLKOZZZRIDNSKND-UHFFFAOYSA-N
XLogP2.50
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 122243567
3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 122268144
8-methoxy-3-(4-pyridazin-3-yloxypiperidine-1-carbonyl)chromen-2-one
CID 71799381
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 99987932
8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 129416514
8-methoxy-3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one
CID 122251462
2-[1-(8-methoxy-2-oxochromene-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252443
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 122260175

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one (CID 121017574) is 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CCC(Oc4nc(C)cc(C)n4)C3)c(=O)oc12.
What is the InChIKey of 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is LKOZZZRIDNSKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12-9-13(2)23-21(22-12)28-15-7-8-24(11-15)19(25)16-10-14-5-4-6-17(27-3)18(14)29-20(16)26/h4-6,9-10,15H,7-8,11H2,1-3H3.
What are the key properties of 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one?
3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 395.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 121017574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).