(E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C18H23N5O2 — CID 122340199

IUPAC(E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCc1nc(N(C)C)cc(N2CCN(C(=O)/C=C/c3ccco3)CC2)n1
InChIInChI=1S/C18H23N5O2/c1-14-19-16(21(2)3)13-17(20-14)22-8-10-23(11-9-22)18(24)7-6-15-5-4-12-25-15/h4-7,12-13H,8-11H2,1-3H3/b7-6+
InChIKeyWVDLMOYRKUTKRR-VOTSOKGWSA-N
MW341.42 g/mol
LogP1.81
Rot. Bonds4

About (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 122340199) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID122340199
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCc1nc(N(C)C)cc(N2CCN(C(=O)/C=C/c3ccco3)CC2)n1
InChIInChI=1S/C18H23N5O2/c1-14-19-16(21(2)3)13-17(20-14)22-8-10-23(11-9-22)18(24)7-6-15-5-4-12-25-15/h4-7,12-13H,8-11H2,1-3H3/b7-6+
InChIKeyWVDLMOYRKUTKRR-VOTSOKGWSA-N
XLogP1.81
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 121072303
(E)-3-(furan-2-yl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121054109
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
3-(furan-2-yl)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 71960841
[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 122340190
[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 122340314
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122340355
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
(E)-3-(furan-2-yl)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 71791218
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 122340264
(E)-3-(furan-2-yl)-1-(4-phthalazin-1-ylpiperazin-1-yl)prop-2-en-1-one
CID 75407670
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 122340259

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 122340199) is (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is Cc1nc(N(C)C)cc(N2CCN(C(=O)/C=C/c3ccco3)CC2)n1.
What is the InChIKey of (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is WVDLMOYRKUTKRR-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-14-19-16(21(2)3)13-17(20-14)22-8-10-23(11-9-22)18(24)7-6-15-5-4-12-25-15/h4-7,12-13H,8-11H2,1-3H3/b7-6+.
What are the key properties of (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 341.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 122340199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).