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

C22H34ClN5O2S — CID 3963992

IUPAC2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)CC1C
InChIInChI=1S/C22H34ClN5O2S/c1-3-4-5-6-7-8-21(30)28-12-11-27(14-16(28)2)19-13-18(23)25-22(26-19)31-15-20(29)24-17-9-10-17/h13,16-17H,3-12,14-15H2,1-2H3,(H,24,29)
InChIKeyOVEHZBWCNRGYKN-UHFFFAOYSA-N
MW468.07 g/mol
LogP3.90
Rot. Bonds11

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

2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide (PubChem CID 3963992) has the molecular formula C22H34ClN5O2S and a molecular weight of 468.07 g/mol. Its IUPAC name is 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
PubChem CID3963992
Molecular FormulaC22H34ClN5O2S
Molecular Weight468.07 g/mol
Exact Mass467.21
IUPAC Name2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)CC1C
InChIInChI=1S/C22H34ClN5O2S/c1-3-4-5-6-7-8-21(30)28-12-11-27(14-16(28)2)19-13-18(23)25-22(26-19)31-15-20(29)24-17-9-10-17/h13,16-17H,3-12,14-15H2,1-2H3,(H,24,29)
InChIKeyOVEHZBWCNRGYKN-UHFFFAOYSA-N
XLogP3.90
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.07
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
The IUPAC name of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide (CID 3963992) is 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide is CCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)CC1C.
What is the InChIKey of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
The InChIKey is OVEHZBWCNRGYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN5O2S/c1-3-4-5-6-7-8-21(30)28-12-11-27(14-16(28)2)19-13-18(23)25-22(26-19)31-15-20(29)24-17-9-10-17/h13,16-17H,3-12,14-15H2,1-2H3,(H,24,29).
What are the key properties of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide has a molecular weight of 468.07 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-cyclopropylacetamide is sourced from PubChem (CID 3963992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).