2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide

C20H32ClN5O2S — CID 4270270

IUPAC2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)CCC)C(C)C2)n1
InChIInChI=1S/C20H32ClN5O2S/c1-4-6-7-9-22-18(27)14-29-20-23-16(21)12-17(24-20)25-10-11-26(15(3)13-25)19(28)8-5-2/h12,15H,4-11,13-14H2,1-3H3,(H,22,27)
InChIKeyDADGDTYUWGNQJE-UHFFFAOYSA-N
MW442.03 g/mol
LogP3.37
Rot. Bonds10

About 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide

2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide (PubChem CID 4270270) has the molecular formula C20H32ClN5O2S and a molecular weight of 442.03 g/mol. Its IUPAC name is 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
PubChem CID4270270
Molecular FormulaC20H32ClN5O2S
Molecular Weight442.03 g/mol
Exact Mass441.20
IUPAC Name2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)CCC)C(C)C2)n1
InChIInChI=1S/C20H32ClN5O2S/c1-4-6-7-9-22-18(27)14-29-20-23-16(21)12-17(24-20)25-10-11-26(15(3)13-25)19(28)8-5-2/h12,15H,4-11,13-14H2,1-3H3,(H,22,27)
InChIKeyDADGDTYUWGNQJE-UHFFFAOYSA-N
XLogP3.37
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 53.37
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-(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-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
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-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 5031625
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42662786
2-[4-chloro-6-[(3R)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7418112
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522
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-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3974107

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide?
The IUPAC name of 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide (CID 4270270) is 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide.
What is the SMILES notation for 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide?
The canonical SMILES for 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide is CCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)CCC)C(C)C2)n1.
What is the InChIKey of 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide?
The InChIKey is DADGDTYUWGNQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2S/c1-4-6-7-9-22-18(27)14-29-20-23-16(21)12-17(24-20)25-10-11-26(15(3)13-25)19(28)8-5-2/h12,15H,4-11,13-14H2,1-3H3,(H,22,27).
What are the key properties of 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide?
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide has a molecular weight of 442.03 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide is sourced from PubChem (CID 4270270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).