furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

C21H23N5O3 — CID 122346635

IUPACfuran-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccoc4)CC3)n2)cc1
InChIInChI=1S/C21H23N5O3/c1-15-13-19(23-17-3-5-18(28-2)6-4-17)24-21(22-15)26-10-8-25(9-11-26)20(27)16-7-12-29-14-16/h3-7,12-14H,8-11H2,1-2H3,(H,22,23,24)
InChIKeyKZJIDHULELFFNT-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.09
Rot. Bonds5

About furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 122346635) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID122346635
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namefuran-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccoc4)CC3)n2)cc1
InChIInChI=1S/C21H23N5O3/c1-15-13-19(23-17-3-5-18(28-2)6-4-17)24-21(22-15)26-10-8-25(9-11-26)20(27)16-7-12-29-14-16/h3-7,12-14H,8-11H2,1-2H3,(H,22,23,24)
InChIKeyKZJIDHULELFFNT-UHFFFAOYSA-N
XLogP3.09
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 16809099
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346598
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 122346612
(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346657
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 122346676
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122346475
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
5-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121032103
2-[2-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122346610

Frequently Asked Questions

What is the IUPAC name of furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (CID 122346635) is furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccoc4)CC3)n2)cc1.
What is the InChIKey of furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is KZJIDHULELFFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15-13-19(23-17-3-5-18(28-2)6-4-17)24-21(22-15)26-10-8-25(9-11-26)20(27)16-7-12-29-14-16/h3-7,12-14H,8-11H2,1-2H3,(H,22,23,24).
What are the key properties of furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 393.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122346635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).