3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one

C21H16N4O3 — CID 155677550

IUPAC3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one
SMILESCC(=O)c1c(C)c2ccc(Nc3nccc(-c4cccnc4)n3)cc2oc1=O
InChIInChI=1S/C21H16N4O3/c1-12-16-6-5-15(10-18(16)28-20(27)19(12)13(2)26)24-21-23-9-7-17(25-21)14-4-3-8-22-11-14/h3-11H,1-2H3,(H,23,24,25)
InChIKeyQNFBTXLSIOCFSM-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.90
Rot. Bonds4

About 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one

3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one (PubChem CID 155677550) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one.

Molecular Properties

Compound Name3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one
PubChem CID155677550
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one
SMILESCC(=O)c1c(C)c2ccc(Nc3nccc(-c4cccnc4)n3)cc2oc1=O
InChIInChI=1S/C21H16N4O3/c1-12-16-6-5-15(10-18(16)28-20(27)19(12)13(2)26)24-21-23-9-7-17(25-21)14-4-3-8-22-11-14/h3-11H,1-2H3,(H,23,24,25)
InChIKeyQNFBTXLSIOCFSM-UHFFFAOYSA-N
XLogP3.90
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
CID 162624760
3-Acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 162515863
4-methoxy-N-(4-methyl-3-(3-methylbut-2-enyloxy)phenyl)pyrimidin-2-amine
CID 15956126
7-[[5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one
CID 162666482
(4-Pyridin-4-yl-pyrimidin-2-yl)-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-amine
CID 9799152
N-(3-methoxyphenyl)-4-pyridin-4-ylpyrimidin-2-amine
CID 14347071
N-(3-methoxyphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 14347076
N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174
3-isopropyl-N-(4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440294
1-(3-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-3-phenylurea
CID 44581528
3-(Imidazo[1,2-a]pyridin-2-yl)-7-(piperazin-1-yl)-2H-chromen-2-one
CID 71622408
3-(6-Methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622687

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one?
The IUPAC name of 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one (CID 155677550) is 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one.
What is the SMILES notation for 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one?
The canonical SMILES for 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one is CC(=O)c1c(C)c2ccc(Nc3nccc(-c4cccnc4)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one?
The InChIKey is QNFBTXLSIOCFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-12-16-6-5-15(10-18(16)28-20(27)19(12)13(2)26)24-21-23-9-7-17(25-21)14-4-3-8-22-11-14/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one?
3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one has a molecular weight of 372.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one is sourced from PubChem (CID 155677550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).