(E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C23H25N5OS — CID 122346340

IUPAC(E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(Nc2cc(C)nc(N3CCN(C(=O)/C=C/c4cccs4)CC3)n2)cc1
InChIInChI=1S/C23H25N5OS/c1-17-5-7-19(8-6-17)25-21-16-18(2)24-23(26-21)28-13-11-27(12-14-28)22(29)10-9-20-4-3-15-30-20/h3-10,15-16H,11-14H2,1-2H3,(H,24,25,26)/b10-9+
InChIKeyXDPBKADLNWVIBB-MDZDMXLPSA-N
MW419.55 g/mol
LogP4.26
Rot. Bonds5

About (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 122346340) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID122346340
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name(E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(Nc2cc(C)nc(N3CCN(C(=O)/C=C/c4cccs4)CC3)n2)cc1
InChIInChI=1S/C23H25N5OS/c1-17-5-7-19(8-6-17)25-21-16-18(2)24-23(26-21)28-13-11-27(12-14-28)22(29)10-9-20-4-3-15-30-20/h3-10,15-16H,11-14H2,1-2H3,(H,24,25,26)/b10-9+
InChIKeyXDPBKADLNWVIBB-MDZDMXLPSA-N
XLogP4.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031758
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346346
1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122346416
[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 122346460
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121031969
2-methoxy-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031773
1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122346475
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031954
N-(4-fluorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 22585337
1-[4-[4-methyl-6-(3-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915025
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346585
2-methyl-6-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyridazin-3-one
CID 122346335

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 122346340) is (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)/C=C/c4cccs4)CC3)n2)cc1.
What is the InChIKey of (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XDPBKADLNWVIBB-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-17-5-7-19(8-6-17)25-21-16-18(2)24-23(26-21)28-13-11-27(12-14-28)22(29)10-9-20-4-3-15-30-20/h3-10,15-16H,11-14H2,1-2H3,(H,24,25,26)/b10-9+.
What are the key properties of (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 419.55 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 122346340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).