2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide

C22H29Cl2N5OS — CID 42764662

IUPAC2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc(Cl)cc(N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H29Cl2N5OS/c1-3-8-29(9-4-2)21(30)16-31-22-25-19(24)15-20(26-22)28-12-10-27(11-13-28)18-7-5-6-17(23)14-18/h5-7,14-15H,3-4,8-13,16H2,1-2H3
InChIKeyYNLZHRHAJKSNDR-UHFFFAOYSA-N
MW482.48 g/mol
LogP4.85
Rot. Bonds9

About 2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide

2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide (PubChem CID 42764662) has the molecular formula C22H29Cl2N5OS and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
PubChem CID42764662
Molecular FormulaC22H29Cl2N5OS
Molecular Weight482.48 g/mol
Exact Mass481.15
IUPAC Name2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc(Cl)cc(N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H29Cl2N5OS/c1-3-8-29(9-4-2)21(30)16-31-22-25-19(24)15-20(26-22)28-12-10-27(11-13-28)18-7-5-6-17(23)14-18/h5-7,14-15H,3-4,8-13,16H2,1-2H3
InChIKeyYNLZHRHAJKSNDR-UHFFFAOYSA-N
XLogP4.85
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 5224413
N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3956738
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-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 3522322
(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 93101043
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 4291177
ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3452767
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3921601
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8809778
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide
CID 4214880
ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 142704975
2-[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 1052513

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide?
The IUPAC name of 2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide (CID 42764662) is 2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide is CCCN(CCC)C(=O)CSc1nc(Cl)cc(N2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide?
The InChIKey is YNLZHRHAJKSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5OS/c1-3-8-29(9-4-2)21(30)16-31-22-25-19(24)15-20(26-22)28-12-10-27(11-13-28)18-7-5-6-17(23)14-18/h5-7,14-15H,3-4,8-13,16H2,1-2H3.
What are the key properties of 2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide?
2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide has a molecular weight of 482.48 g/mol, XLogP of 4.85, 9 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-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide is sourced from PubChem (CID 42764662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).