N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C22H30Cl2N6OS — CID 3956738

IUPACN-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESNCCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H30Cl2N6OS/c23-17-6-5-7-18(14-17)29-10-12-30(13-11-29)20-15-19(24)27-22(28-20)32-16-21(31)26-9-4-2-1-3-8-25/h5-7,14-15H,1-4,8-13,16,25H2,(H,26,31)
InChIKeyYCDGHQFPJOCDDP-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.84
Rot. Bonds11

About N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3956738) has the molecular formula C22H30Cl2N6OS and a molecular weight of 497.50 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID3956738
Molecular FormulaC22H30Cl2N6OS
Molecular Weight497.50 g/mol
Exact Mass496.16
IUPAC NameN-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESNCCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H30Cl2N6OS/c23-17-6-5-7-18(14-17)29-10-12-30(13-11-29)20-15-19(24)27-22(28-20)32-16-21(31)26-9-4-2-1-3-8-25/h5-7,14-15H,1-4,8-13,16,25H2,(H,26,31)
InChIKeyYCDGHQFPJOCDDP-UHFFFAOYSA-N
XLogP3.84
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4310917
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide
CID 4214880
2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 42764662
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 42753897
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3447546
4-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 5094697
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5139987
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]butanamide;trihydrochloride
CID 119903745
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 42753842
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3269136
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 3956738) is N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is NCCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is YCDGHQFPJOCDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N6OS/c23-17-6-5-7-18(14-17)29-10-12-30(13-11-29)20-15-19(24)27-22(28-20)32-16-21(31)26-9-4-2-1-3-8-25/h5-7,14-15H,1-4,8-13,16,25H2,(H,26,31).
What are the key properties of N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 497.50 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3956738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).