2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone

C22H30ClN5O2S — CID 3571268

IUPAC2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N(CC)CC)n2)CC1
InChIInChI=1S/C22H30ClN5O2S/c1-4-26(5-2)20-15-19(23)24-22(25-20)31-16-21(29)28-13-11-27(12-14-28)17-9-7-8-10-18(17)30-6-3/h7-10,15H,4-6,11-14,16H2,1-3H3
InChIKeyQZGMXHHCRKSVHC-UHFFFAOYSA-N
MW464.04 g/mol
LogP3.82
Rot. Bonds9

About 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone

2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 3571268) has the molecular formula C22H30ClN5O2S and a molecular weight of 464.04 g/mol. Its IUPAC name is 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID3571268
Molecular FormulaC22H30ClN5O2S
Molecular Weight464.04 g/mol
Exact Mass463.18
IUPAC Name2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N(CC)CC)n2)CC1
InChIInChI=1S/C22H30ClN5O2S/c1-4-26(5-2)20-15-19(23)24-22(25-20)31-16-21(29)28-13-11-27(12-14-28)17-9-7-8-10-18(17)30-6-3/h7-10,15H,4-6,11-14,16H2,1-3H3
InChIKeyQZGMXHHCRKSVHC-UHFFFAOYSA-N
XLogP3.82
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.04
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 42764719
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3515934
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3950657
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42753920
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 42753919
2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 42753991
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42754473
4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761668
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 4647650
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4258626
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4297638

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (CID 3571268) is 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is CCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N(CC)CC)n2)CC1.
What is the InChIKey of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is QZGMXHHCRKSVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2S/c1-4-26(5-2)20-15-19(23)24-22(25-20)31-16-21(29)28-13-11-27(12-14-28)17-9-7-8-10-18(17)30-6-3/h7-10,15H,4-6,11-14,16H2,1-3H3.
What are the key properties of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 464.04 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3571268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).