1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone

C20H24ClN5O2S — CID 42754050

IUPAC1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N(C)Cc3ccccc3)n2)CC1
InChIInChI=1S/C20H24ClN5O2S/c1-15(27)25-8-10-26(11-9-25)19(28)14-29-20-22-17(21)12-18(23-20)24(2)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyWLHBPTOPDXKMID-UHFFFAOYSA-N
MW433.97 g/mol
LogP2.55
Rot. Bonds6

About 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone

1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone (PubChem CID 42754050) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
PubChem CID42754050
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N(C)Cc3ccccc3)n2)CC1
InChIInChI=1S/C20H24ClN5O2S/c1-15(27)25-8-10-26(11-9-25)19(28)14-29-20-22-17(21)12-18(23-20)24(2)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyWLHBPTOPDXKMID-UHFFFAOYSA-N
XLogP2.55
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5099411
2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 42753991
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3515934
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
CID 42754047
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42754477
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42660493
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42754473
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
2-[benzyl(methyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43343644

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone (CID 42754050) is 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone is CC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N(C)Cc3ccccc3)n2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone?
The InChIKey is WLHBPTOPDXKMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c1-15(27)25-8-10-26(11-9-25)19(28)14-29-20-22-17(21)12-18(23-20)24(2)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone?
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone has a molecular weight of 433.97 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 42754050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).