2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide

C21H25N5OS — CID 5038526

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
SMILESC#CCN1CCN(c2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)CC1
InChIInChI=1S/C21H25N5OS/c1-4-9-25-10-12-26(13-11-25)19-7-5-18(6-8-19)24-20(27)15-28-21-22-16(2)14-17(3)23-21/h1,5-8,14H,9-13,15H2,2-3H3,(H,24,27)
InChIKeyCJMWTYCIYMGJMS-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.58
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (PubChem CID 5038526) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
PubChem CID5038526
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
SMILESC#CCN1CCN(c2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)CC1
InChIInChI=1S/C21H25N5OS/c1-4-9-25-10-12-26(13-11-25)19-7-5-18(6-8-19)24-20(27)15-28-21-22-16(2)14-17(3)23-21/h1,5-8,14H,9-13,15H2,2-3H3,(H,24,27)
InChIKeyCJMWTYCIYMGJMS-UHFFFAOYSA-N
XLogP2.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55531842
N-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 40604446
2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]-N-methylacetamide
CID 36544300
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
N-[4-(azepan-1-yl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582139
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 3967395
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809840
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 4018062
N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3919820
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 4314408
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058761

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (CID 5038526) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is C#CCN1CCN(c2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)CC1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is CJMWTYCIYMGJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-4-9-25-10-12-26(13-11-25)19-7-5-18(6-8-19)24-20(27)15-28-21-22-16(2)14-17(3)23-21/h1,5-8,14H,9-13,15H2,2-3H3,(H,24,27).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 5038526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).