2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C20H23Cl2N5O2S — CID 42753897

IUPAC2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc(Cl)cc(N2CCOCC2)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23Cl2N5O2S/c21-15-2-1-3-16(12-15)25-4-6-27(7-5-25)19(28)14-30-20-23-17(22)13-18(24-20)26-8-10-29-11-9-26/h1-3,12-13H,4-11,14H2
InChIKeyJFCAYGVIYPYKHK-UHFFFAOYSA-N
MW468.41 g/mol
LogP3.06
Rot. Bonds5

About 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 42753897) has the molecular formula C20H23Cl2N5O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID42753897
Molecular FormulaC20H23Cl2N5O2S
Molecular Weight468.41 g/mol
Exact Mass467.09
IUPAC Name2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc(Cl)cc(N2CCOCC2)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23Cl2N5O2S/c21-15-2-1-3-16(12-15)25-4-6-27(7-5-25)19(28)14-30-20-23-17(22)13-18(24-20)26-8-10-29-11-9-26/h1-3,12-13H,4-11,14H2
InChIKeyJFCAYGVIYPYKHK-UHFFFAOYSA-N
XLogP3.06
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3921601
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
CID 42753909
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3876238
ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 42753898
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8809778
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42753835
2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 42764662
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3956738
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4987839
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 42753897) is 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is O=C(CSc1nc(Cl)cc(N2CCOCC2)n1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is JFCAYGVIYPYKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O2S/c21-15-2-1-3-16(12-15)25-4-6-27(7-5-25)19(28)14-30-20-23-17(22)13-18(24-20)26-8-10-29-11-9-26/h1-3,12-13H,4-11,14H2.
What are the key properties of 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 468.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42753897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).