N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide

C20H32ClN5O2S — CID 42761522

IUPACN-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)(C)C)n2)CC1C
InChIInChI=1S/C20H32ClN5O2S/c1-6-7-8-18(28)26-10-9-25(12-14(26)2)16-11-15(21)22-19(23-16)29-13-17(27)24-20(3,4)5/h11,14H,6-10,12-13H2,1-5H3,(H,24,27)
InChIKeyHLNWOQQIEKARTI-UHFFFAOYSA-N
MW442.03 g/mol
LogP3.36
Rot. Bonds7

About N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide

N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 42761522) has the molecular formula C20H32ClN5O2S and a molecular weight of 442.03 g/mol. Its IUPAC name is N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID42761522
Molecular FormulaC20H32ClN5O2S
Molecular Weight442.03 g/mol
Exact Mass441.20
IUPAC NameN-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)(C)C)n2)CC1C
InChIInChI=1S/C20H32ClN5O2S/c1-6-7-8-18(28)26-10-9-25(12-14(26)2)16-11-15(21)22-19(23-16)29-13-17(27)24-20(3,4)5/h11,14H,6-10,12-13H2,1-5H3,(H,24,27)
InChIKeyHLNWOQQIEKARTI-UHFFFAOYSA-N
XLogP3.36
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide with MolForge

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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-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 4591057
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 3479222
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-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-(4-methylphenyl)acetamide
CID 3998285
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42662786
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 5031625
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-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide (CID 42761522) is N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide is CCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)(C)C)n2)CC1C.
What is the InChIKey of N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is HLNWOQQIEKARTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2S/c1-6-7-8-18(28)26-10-9-25(12-14(26)2)16-11-15(21)22-19(23-16)29-13-17(27)24-20(3,4)5/h11,14H,6-10,12-13H2,1-5H3,(H,24,27).
What are the key properties of N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 442.03 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42761522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).