3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine

C53H46BrF2N13O7 — CID 160501550

IUPAC3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine
SMILESC1CNCCN1.Nc1ncccn1.O=C(CBr)c1cc2ccc(F)cc2oc1=O.O=c1oc2cc(F)ccc2cc1-c1cn2cccnc2n1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cn2cccnc2n1
InChIInChI=1S/C19H17N5O2.C15H8FN3O2.C11H6BrFO3.C4H5N3.C4H10N2/c25-18-15(16-12-24-7-1-4-21-19(24)22-16)10-13-2-3-14(11-17(13)26-18)23-8-5-20-6-9-23;16-10-3-2-9-6-11(14(20)21-13(9)7-10)12-8-19-5-1-4-17-15(19)18-12;12-5-9(14)8-3-6-1-2-7(13)4-10(6)16-11(8)15;5-4-6-2-1-3-7-4;1-2-6-4-3-5-1/h1-4,7,10-12,20H,5-6,8-9H2;1-8H;1-4H,5H2;1-3H,(H2,5,6,7);5-6H,1-4H2
InChIKeyQRVSBGKYORQOFZ-UHFFFAOYSA-N
MW1094.93 g/mol
LogP6.30
Rot. Bonds5

About 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine

3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine (PubChem CID 160501550) has the molecular formula C53H46BrF2N13O7 and a molecular weight of 1094.93 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine.

Molecular Properties

Compound Name3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine
PubChem CID160501550
Molecular FormulaC53H46BrF2N13O7
Molecular Weight1094.93 g/mol
Exact Mass1093.28
IUPAC Name3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine
SMILESC1CNCCN1.Nc1ncccn1.O=C(CBr)c1cc2ccc(F)cc2oc1=O.O=c1oc2cc(F)ccc2cc1-c1cn2cccnc2n1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cn2cccnc2n1
InChIInChI=1S/C19H17N5O2.C15H8FN3O2.C11H6BrFO3.C4H5N3.C4H10N2/c25-18-15(16-12-24-7-1-4-21-19(24)22-16)10-13-2-3-14(11-17(13)26-18)23-8-5-20-6-9-23;16-10-3-2-9-6-11(14(20)21-13(9)7-10)12-8-19-5-1-4-17-15(19)18-12;12-5-9(14)8-3-6-1-2-7(13)4-10(6)16-11(8)15;5-4-6-2-1-3-7-4;1-2-6-4-3-5-1/h1-4,7,10-12,20H,5-6,8-9H2;1-8H;1-4H,5H2;1-3H,(H2,5,6,7);5-6H,1-4H2
InChIKeyQRVSBGKYORQOFZ-UHFFFAOYSA-N
XLogP6.30
TPSA259.21 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.93
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine with MolForge

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Related Compounds

3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-(8-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(8-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-fluoro-5-methylpyridin-2-amine;(2S)-2-methylpiperazine
CID 159690955
3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-7-[4-(hydroxymethyl)piperazin-1-yl]chromen-2-one
CID 170703476
7-(1,4-diazepan-1-yl)-5-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-(6-ethylimidazo[1,2-a]pyridin-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(8-ethyl-6-methylimidazo[1,2-a]pyridin-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(8-ethyl-6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one
CID 161036640
7-(3,5-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 123206233
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-imidazo[1,2-a]pyridin-2-yl-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one
CID 163611979
3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one
CID 21217315
2-bromo-1-(6-fluoro-1-benzofuran-2-yl)ethanone
CID 118068597
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one
CID 159059296
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 71621549
7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110
3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622539

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine?
The IUPAC name of 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine (CID 160501550) is 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine.
What is the SMILES notation for 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine?
The canonical SMILES for 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine is C1CNCCN1.Nc1ncccn1.O=C(CBr)c1cc2ccc(F)cc2oc1=O.O=c1oc2cc(F)ccc2cc1-c1cn2cccnc2n1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cn2cccnc2n1.
What is the InChIKey of 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine?
The InChIKey is QRVSBGKYORQOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2.C15H8FN3O2.C11H6BrFO3.C4H5N3.C4H10N2/c25-18-15(16-12-24-7-1-4-21-19(24)22-16)10-13-2-3-14(11-17(13)26-18)23-8-5-20-6-9-23;16-10-3-2-9-6-11(14(20)21-13(9)7-10)12-8-19-5-1-4-17-15(19)18-12;12-5-9(14)8-3-6-1-2-7(13)4-10(6)16-11(8)15;5-4-6-2-1-3-7-4;1-2-6-4-3-5-1/h1-4,7,10-12,20H,5-6,8-9H2;1-8H;1-4H,5H2;1-3H,(H2,5,6,7);5-6H,1-4H2.
What are the key properties of 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine?
3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine has a molecular weight of 1094.93 g/mol, XLogP of 6.30, 5 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine is sourced from PubChem (CID 160501550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).