N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide

C23H38ClN5O2S — CID 4591057

IUPACN-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)CC)n2)CC1C
InChIInChI=1S/C23H38ClN5O2S/c1-5-7-8-9-10-11-22(31)29-13-12-28(15-18(29)4)20-14-19(24)26-23(27-20)32-16-21(30)25-17(3)6-2/h14,17-18H,5-13,15-16H2,1-4H3,(H,25,30)
InChIKeyIHQSQJPKTRNKMP-UHFFFAOYSA-N
MW484.11 g/mol
LogP4.53
Rot. Bonds12

About N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide

N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 4591057) has the molecular formula C23H38ClN5O2S and a molecular weight of 484.11 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID4591057
Molecular FormulaC23H38ClN5O2S
Molecular Weight484.11 g/mol
Exact Mass483.24
IUPAC NameN-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)CC)n2)CC1C
InChIInChI=1S/C23H38ClN5O2S/c1-5-7-8-9-10-11-22(31)29-13-12-28(15-18(29)4)20-14-19(24)26-23(27-20)32-16-21(30)25-17(3)6-2/h14,17-18H,5-13,15-16H2,1-4H3,(H,25,30)
InChIKeyIHQSQJPKTRNKMP-UHFFFAOYSA-N
XLogP4.53
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.11
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-6-[(3R)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7418112
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42761527
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide
CID 98395982
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285
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-cyclohexylacetamide
CID 3479222
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522
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
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 5031625
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide (CID 4591057) is N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide is CCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)CC)n2)CC1C.
What is the InChIKey of N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is IHQSQJPKTRNKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClN5O2S/c1-5-7-8-9-10-11-22(31)29-13-12-28(15-18(29)4)20-14-19(24)26-23(27-20)32-16-21(30)25-17(3)6-2/h14,17-18H,5-13,15-16H2,1-4H3,(H,25,30).
What are the key properties of N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 484.11 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4591057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).