2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide

C18H26ClN5O2S — CID 4291177

IUPAC2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C18H26ClN5O2S/c1-3-22(4-2)16(25)12-27-18-20-14(19)11-15(21-18)23-7-9-24(10-8-23)17(26)13-5-6-13/h11,13H,3-10,12H2,1-2H3
InChIKeyHKEYNBRGNYBFBW-UHFFFAOYSA-N
MW411.96 g/mol
LogP2.15
Rot. Bonds7

About 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide

2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 4291177) has the molecular formula C18H26ClN5O2S and a molecular weight of 411.96 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
PubChem CID4291177
Molecular FormulaC18H26ClN5O2S
Molecular Weight411.96 g/mol
Exact Mass411.15
IUPAC Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C18H26ClN5O2S/c1-3-22(4-2)16(25)12-27-18-20-14(19)11-15(21-18)23-7-9-24(10-8-23)17(26)13-5-6-13/h11,13H,3-10,12H2,1-2H3
InChIKeyHKEYNBRGNYBFBW-UHFFFAOYSA-N
XLogP2.15
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide with MolForge

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Related Compounds

2-[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 1052513
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4566438
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42763670
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 5224413
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3931247
ethyl 1-[2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3515575
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5023052
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-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4987839
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5139987
ethyl 1-[2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3941090

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide (CID 4291177) is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CC3)CC2)n1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is HKEYNBRGNYBFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2S/c1-3-22(4-2)16(25)12-27-18-20-14(19)11-15(21-18)23-7-9-24(10-8-23)17(26)13-5-6-13/h11,13H,3-10,12H2,1-2H3.
What are the key properties of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 411.96 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 4291177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).