2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C29H42ClN5O4S — CID 4285305

IUPAC2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2)CC1C
InChIInChI=1S/C29H42ClN5O4S/c1-5-6-7-8-9-10-28(37)35-16-15-34(19-21(35)2)26-18-25(30)32-29(33-26)40-20-27(36)31-14-13-22-11-12-23(38-3)24(17-22)39-4/h11-12,17-18,21H,5-10,13-16,19-20H2,1-4H3,(H,31,36)
InChIKeyUHTZUIJSHXMDCO-UHFFFAOYSA-N
MW592.21 g/mol
LogP5.00
Rot. Bonds15

About 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 4285305) has the molecular formula C29H42ClN5O4S and a molecular weight of 592.21 g/mol. Its IUPAC name is 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID4285305
Molecular FormulaC29H42ClN5O4S
Molecular Weight592.21 g/mol
Exact Mass591.26
IUPAC Name2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2)CC1C
InChIInChI=1S/C29H42ClN5O4S/c1-5-6-7-8-9-10-28(37)35-16-15-34(19-21(35)2)26-18-25(30)32-29(33-26)40-20-27(36)31-14-13-22-11-12-23(38-3)24(17-22)39-4/h11-12,17-18,21H,5-10,13-16,19-20H2,1-4H3,(H,31,36)
InChIKeyUHTZUIJSHXMDCO-UHFFFAOYSA-N
XLogP5.00
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.21
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 98426848
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 5031625
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 5136054
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42662786
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 4535045
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3974107
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 3479222

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 4285305) is 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is CCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2)CC1C.
What is the InChIKey of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is UHTZUIJSHXMDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClN5O4S/c1-5-6-7-8-9-10-28(37)35-16-15-34(19-21(35)2)26-18-25(30)32-29(33-26)40-20-27(36)31-14-13-22-11-12-23(38-3)24(17-22)39-4/h11-12,17-18,21H,5-10,13-16,19-20H2,1-4H3,(H,31,36).
What are the key properties of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 592.21 g/mol, XLogP of 5.00, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4285305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).