1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione

C20H25ClN4O2S — CID 34307410

IUPAC1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)nc(C(C)C)n1
InChIInChI=1S/C20H25ClN4O2S/c1-13(2)20-22-14(3)12-18(23-20)24-8-10-25(11-9-24)19(27)7-4-15(26)16-5-6-17(21)28-16/h5-6,12-13H,4,7-11H2,1-3H3
InChIKeyNWBRPLSJIQRUMQ-UHFFFAOYSA-N
MW420.97 g/mol
LogP3.94
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione

1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione (PubChem CID 34307410) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
PubChem CID34307410
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)nc(C(C)C)n1
InChIInChI=1S/C20H25ClN4O2S/c1-13(2)20-22-14(3)12-18(23-20)24-8-10-25(11-9-24)19(27)7-4-15(26)16-5-6-17(21)28-16/h5-6,12-13H,4,7-11H2,1-3H3
InChIKeyNWBRPLSJIQRUMQ-UHFFFAOYSA-N
XLogP3.94
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 31669649
3-(4-ethylphenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 38711927
4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837026
[5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46656164
3-hydroxy-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 154839417
3-(furan-2-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 38711618
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
2-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597
1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 134021698
4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
CID 26539789
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 154838458
N-[(1R)-1-(4-chlorophenyl)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 26953818

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione (CID 34307410) is 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione is Cc1cc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)nc(C(C)C)n1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is NWBRPLSJIQRUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-13(2)20-22-14(3)12-18(23-20)24-8-10-25(11-9-24)19(27)7-4-15(26)16-5-6-17(21)28-16/h5-6,12-13H,4,7-11H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione?
1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 420.97 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 34307410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).