2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid

C16H24ClN5O3S — CID 7238439

IUPAC2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
SMILESCCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)O)n2)C[C@H]1C
InChIInChI=1S/C16H24ClN5O3S/c1-3-4-5-18-16(25)22-7-6-21(9-11(22)2)13-8-12(17)19-15(20-13)26-10-14(23)24/h8,11H,3-7,9-10H2,1-2H3,(H,18,25)(H,23,24)/t11-/m1/s1
InChIKeyCDCYLHVYSHPICJ-LLVKDONJSA-N
MW401.92 g/mol
LogP2.33
Rot. Bonds7

About 2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid

2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid (PubChem CID 7238439) has the molecular formula C16H24ClN5O3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
PubChem CID7238439
Molecular FormulaC16H24ClN5O3S
Molecular Weight401.92 g/mol
Exact Mass401.13
IUPAC Name2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
SMILESCCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)O)n2)C[C@H]1C
InChIInChI=1S/C16H24ClN5O3S/c1-3-4-5-18-16(25)22-7-6-21(9-11(22)2)13-8-12(17)19-15(20-13)26-10-14(23)24/h8,11H,3-7,9-10H2,1-2H3,(H,18,25)(H,23,24)/t11-/m1/s1
InChIKeyCDCYLHVYSHPICJ-LLVKDONJSA-N
XLogP2.33
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42761619
N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662853
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 42758746
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067513
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
4-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067567
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-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid (CID 7238439) is 2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid is CCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)O)n2)C[C@H]1C.
What is the InChIKey of 2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is CDCYLHVYSHPICJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H24ClN5O3S/c1-3-4-5-18-16(25)22-7-6-21(9-11(22)2)13-8-12(17)19-15(20-13)26-10-14(23)24/h8,11H,3-7,9-10H2,1-2H3,(H,18,25)(H,23,24)/t11-/m1/s1.
What are the key properties of 2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid?
2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 401.92 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 7238439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).