N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide

C16H25N6OS+ — CID 172695898

IUPACN-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c[s+]1-c1cc(C)nc(N(C)CCN(C)C)n1
InChIInChI=1S/C16H24N6OS/c1-11-9-14(20-15(17-11)22(6)8-7-21(4)5)24-10-12(2)18-16(24)19-13(3)23/h9-10H,7-8H2,1-6H3/p+1
InChIKeyCHWKQQOBAFBPDN-UHFFFAOYSA-O
MW349.48 g/mol
LogP2.18
Rot. Bonds6

About N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide

N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide (PubChem CID 172695898) has the molecular formula C16H25N6OS+ and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide
PubChem CID172695898
Molecular FormulaC16H25N6OS+
Molecular Weight349.48 g/mol
Exact Mass349.18
IUPAC NameN-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c[s+]1-c1cc(C)nc(N(C)CCN(C)C)n1
InChIInChI=1S/C16H24N6OS/c1-11-9-14(20-15(17-11)22(6)8-7-21(4)5)24-10-12(2)18-16(24)19-13(3)23/h9-10H,7-8H2,1-6H3/p+1
InChIKeyCHWKQQOBAFBPDN-UHFFFAOYSA-O
XLogP2.18
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide?
The IUPAC name of N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide (CID 172695898) is N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide.
What is the SMILES notation for N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide?
The canonical SMILES for N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide is CC(=O)Nc1nc(C)c[s+]1-c1cc(C)nc(N(C)CCN(C)C)n1.
What is the InChIKey of N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide?
The InChIKey is CHWKQQOBAFBPDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N6OS/c1-11-9-14(20-15(17-11)22(6)8-7-21(4)5)24-10-12(2)18-16(24)19-13(3)23/h9-10H,7-8H2,1-6H3/p+1.
What are the key properties of N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide?
N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide has a molecular weight of 349.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(dimethylamino)ethyl-methylamino]-6-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-1-ium-2-yl]acetamide is sourced from PubChem (CID 172695898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).