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

C20H23ClN6O4S — CID 3876238

IUPAC2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc(Cl)cc(N2CCOCC2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23ClN6O4S/c21-17-13-18(25-9-11-31-12-10-25)23-20(22-17)32-14-19(28)26-7-5-24(6-8-26)15-1-3-16(4-2-15)27(29)30/h1-4,13H,5-12,14H2
InChIKeyDVMDTDVMEUVLGM-UHFFFAOYSA-N
MW478.96 g/mol
LogP2.32
Rot. Bonds6

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

2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 3876238) has the molecular formula C20H23ClN6O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID3876238
Molecular FormulaC20H23ClN6O4S
Molecular Weight478.96 g/mol
Exact Mass478.12
IUPAC Name2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc(Cl)cc(N2CCOCC2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23ClN6O4S/c21-17-13-18(25-9-11-31-12-10-25)23-20(22-17)32-14-19(28)26-7-5-24(6-8-26)15-1-3-16(4-2-15)27(29)30/h1-4,13H,5-12,14H2
InChIKeyDVMDTDVMEUVLGM-UHFFFAOYSA-N
XLogP2.32
TPSA104.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42758751
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 42753897
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
CID 42753909
(2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 98182543
ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 42753898
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-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
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-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931
[4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4019967
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-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 3876238) is 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CSc1nc(Cl)cc(N2CCOCC2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is DVMDTDVMEUVLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O4S/c21-17-13-18(25-9-11-31-12-10-25)23-20(22-17)32-14-19(28)26-7-5-24(6-8-26)15-1-3-16(4-2-15)27(29)30/h1-4,13H,5-12,14H2.
What are the key properties of 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 478.96 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3876238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).