2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide

C17H26ClN5O2S — CID 4010732

IUPAC2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCC(C)C)n2)CC1C
InChIInChI=1S/C17H26ClN5O2S/c1-11(2)8-19-16(25)10-26-17-20-14(18)7-15(21-17)22-5-6-23(13(4)24)12(3)9-22/h7,11-12H,5-6,8-10H2,1-4H3,(H,19,25)
InChIKeyIBQVENDEPPZZJM-UHFFFAOYSA-N
MW399.95 g/mol
LogP2.05
Rot. Bonds6

About 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide (PubChem CID 4010732) has the molecular formula C17H26ClN5O2S and a molecular weight of 399.95 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
PubChem CID4010732
Molecular FormulaC17H26ClN5O2S
Molecular Weight399.95 g/mol
Exact Mass399.15
IUPAC Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCC(C)C)n2)CC1C
InChIInChI=1S/C17H26ClN5O2S/c1-11(2)8-19-16(25)10-26-17-20-14(18)7-15(21-17)22-5-6-23(13(4)24)12(3)9-22/h7,11-12H,5-6,8-10H2,1-4H3,(H,19,25)
InChIKeyIBQVENDEPPZZJM-UHFFFAOYSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-[(3S)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400274
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400270
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 7249190
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 42758746
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4018376
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 4579309
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5233996
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide (CID 4010732) is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide is CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCC(C)C)n2)CC1C.
What is the InChIKey of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The InChIKey is IBQVENDEPPZZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O2S/c1-11(2)8-19-16(25)10-26-17-20-14(18)7-15(21-17)22-5-6-23(13(4)24)12(3)9-22/h7,11-12H,5-6,8-10H2,1-4H3,(H,19,25).
What are the key properties of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide has a molecular weight of 399.95 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 4010732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).