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

C20H20ClN5O2 — CID 112923817

IUPAC[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1cc(Nc2ccc(Cl)cc2)nc(N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C20H20ClN5O2/c1-14-13-18(23-16-6-4-15(21)5-7-16)24-20(22-14)26-10-8-25(9-11-26)19(27)17-3-2-12-28-17/h2-7,12-13H,8-11H2,1H3,(H,22,23,24)
InChIKeyHGXRAPMXPLFXFA-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.74
Rot. Bonds4

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

[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 112923817) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is [4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID112923817
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1cc(Nc2ccc(Cl)cc2)nc(N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C20H20ClN5O2/c1-14-13-18(23-16-6-4-15(21)5-7-16)24-20(22-14)26-10-8-25(9-11-26)19(27)17-3-2-12-28-17/h2-7,12-13H,8-11H2,1H3,(H,22,23,24)
InChIKeyHGXRAPMXPLFXFA-UHFFFAOYSA-N
XLogP3.74
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
furan-2-yl-[4-[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 112908528
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
furan-2-yl-[4-[4-(4-propan-2-ylanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 112898704
1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346598
1-[4-[4-(3,4-dichloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915095
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
1-[4-[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915036
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122346475
[4-[5-(4-fluoroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112957824
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 121031770

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 112923817) is [4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1cc(Nc2ccc(Cl)cc2)nc(N2CCN(C(=O)c3ccco3)CC2)n1.
What is the InChIKey of [4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is HGXRAPMXPLFXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-14-13-18(23-16-6-4-15(21)5-7-16)24-20(22-14)26-10-8-25(9-11-26)19(27)17-3-2-12-28-17/h2-7,12-13H,8-11H2,1H3,(H,22,23,24).
What are the key properties of [4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 397.87 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 112923817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).