N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide

C17H30N6OS — CID 5070656

IUPACN-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(N2CCN(C)CC2)nc(SCC(=O)NCCCN(C)C)n1
InChIInChI=1S/C17H30N6OS/c1-14-12-15(23-10-8-22(4)9-11-23)20-17(19-14)25-13-16(24)18-6-5-7-21(2)3/h12H,5-11,13H2,1-4H3,(H,18,24)
InChIKeyQEBDDOLKCNNWML-UHFFFAOYSA-N
MW366.54 g/mol
LogP0.70
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide

N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 5070656) has the molecular formula C17H30N6OS and a molecular weight of 366.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID5070656
Molecular FormulaC17H30N6OS
Molecular Weight366.54 g/mol
Exact Mass366.22
IUPAC NameN-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(N2CCN(C)CC2)nc(SCC(=O)NCCCN(C)C)n1
InChIInChI=1S/C17H30N6OS/c1-14-12-15(23-10-8-22(4)9-11-23)20-17(19-14)25-13-16(24)18-6-5-7-21(2)3/h12H,5-11,13H2,1-4H3,(H,18,24)
InChIKeyQEBDDOLKCNNWML-UHFFFAOYSA-N
XLogP0.70
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 40642677
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 5094697
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3447546
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 42754124
methyl 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 4548131
N-[3-(dimethylamino)propyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109016992
N-[3-(dimethylamino)propyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 108995187
2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 42753873
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 42754123
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylpropan-2-one
CID 4580656
5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42825126
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46146396

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide (CID 5070656) is N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide is Cc1cc(N2CCN(C)CC2)nc(SCC(=O)NCCCN(C)C)n1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is QEBDDOLKCNNWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6OS/c1-14-12-15(23-10-8-22(4)9-11-23)20-17(19-14)25-13-16(24)18-6-5-7-21(2)3/h12H,5-11,13H2,1-4H3,(H,18,24).
What are the key properties of N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 366.54 g/mol, XLogP of 0.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5070656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).