2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C25H29Cl2N5O4S — CID 3693337

IUPAC2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)N3CCC4(CC3)OCCO4)n2)CCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C25H29Cl2N5O4S/c1-17-15-31(10-11-32(17)23(34)18-4-2-3-5-19(18)26)21-14-20(27)28-24(29-21)37-16-22(33)30-8-6-25(7-9-30)35-12-13-36-25/h2-5,14,17H,6-13,15-16H2,1H3
InChIKeyGVWPJIXDIMCBHN-UHFFFAOYSA-N
MW566.51 g/mol
LogP3.59
Rot. Bonds5

About 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 3693337) has the molecular formula C25H29Cl2N5O4S and a molecular weight of 566.51 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID3693337
Molecular FormulaC25H29Cl2N5O4S
Molecular Weight566.51 g/mol
Exact Mass565.13
IUPAC Name2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)N3CCC4(CC3)OCCO4)n2)CCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C25H29Cl2N5O4S/c1-17-15-31(10-11-32(17)23(34)18-4-2-3-5-19(18)26)21-14-20(27)28-24(29-21)37-16-22(33)30-8-6-25(7-9-30)35-12-13-36-25/h2-5,14,17H,6-13,15-16H2,1H3
InChIKeyGVWPJIXDIMCBHN-UHFFFAOYSA-N
XLogP3.59
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 4242474
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 4010240
2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4242458
1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone
CID 3979348
N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662853
1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 42662762
2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 42662765
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 3267684
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3550608

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 3693337) is 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCC4(CC3)OCCO4)n2)CCN1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is GVWPJIXDIMCBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O4S/c1-17-15-31(10-11-32(17)23(34)18-4-2-3-5-19(18)26)21-14-20(27)28-24(29-21)37-16-22(33)30-8-6-25(7-9-30)35-12-13-36-25/h2-5,14,17H,6-13,15-16H2,1H3.
What are the key properties of 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 566.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 3693337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).