3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one

C21H16ClN3O3 — CID 59139423

IUPAC3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2cc(Oc3ncccn3)c(Cl)cc12
InChIInChI=1S/C21H16ClN3O3/c1-12-15-10-17(22)19(28-21-24-6-3-7-25-21)11-18(15)27-20(26)16(12)9-13-4-2-5-14(23)8-13/h2-8,10-11H,9,23H2,1H3
InChIKeyXBPCUAQLBCTAIG-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.51
Rot. Bonds4

About 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one

3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 59139423) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
PubChem CID59139423
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2cc(Oc3ncccn3)c(Cl)cc12
InChIInChI=1S/C21H16ClN3O3/c1-12-15-10-17(22)19(28-21-24-6-3-7-25-21)11-18(15)27-20(26)16(12)9-13-4-2-5-14(23)8-13/h2-8,10-11H,9,23H2,1H3
InChIKeyXBPCUAQLBCTAIG-UHFFFAOYSA-N
XLogP4.51
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 89288064
3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123603807
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane
CID 143523159
3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 2045768
[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate
CID 143523034
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 42235094
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one (CID 59139423) is 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one is Cc1c(Cc2cccc(N)c2)c(=O)oc2cc(Oc3ncccn3)c(Cl)cc12.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is XBPCUAQLBCTAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-12-15-10-17(22)19(28-21-24-6-3-7-25-21)11-18(15)27-20(26)16(12)9-13-4-2-5-14(23)8-13/h2-8,10-11H,9,23H2,1H3.
What are the key properties of 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one has a molecular weight of 393.83 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 59139423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).