1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

C20H24ClN5O2S — CID 42754247

IUPAC1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N(C)C)n3)c2)CC1
InChIInChI=1S/C20H24ClN5O2S/c1-14(27)25-7-9-26(10-8-25)19(28)16-6-4-5-15(11-16)13-29-20-22-17(21)12-18(23-20)24(2)3/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyIGHZKIVJETXUTA-UHFFFAOYSA-N
MW433.97 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 42754247) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
PubChem CID42754247
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC Name1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N(C)C)n3)c2)CC1
InChIInChI=1S/C20H24ClN5O2S/c1-14(27)25-7-9-26(10-8-25)19(28)16-6-4-5-15(11-16)13-29-20-22-17(21)12-18(23-20)24(2)3/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyIGHZKIVJETXUTA-UHFFFAOYSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 3916699
[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 5097944
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42768707
[3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42660444
[3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42766251
[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5240087
ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 42764728
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 3640235
[3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4045647
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3953836
1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46146031

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (CID 42754247) is 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N(C)C)n3)c2)CC1.
What is the InChIKey of 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is IGHZKIVJETXUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c1-14(27)25-7-9-26(10-8-25)19(28)16-6-4-5-15(11-16)13-29-20-22-17(21)12-18(23-20)24(2)3/h4-6,11-12H,7-10,13H2,1-3H3.
What are the key properties of 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 433.97 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42754247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).