N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide

C16H21N7OS — CID 90544014

IUPACN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2cc(N3CCN(C)CC3)ncn2)nn1
InChIInChI=1S/C16H21N7OS/c1-12-3-4-16(21-20-12)25-10-15(24)19-13-9-14(18-11-17-13)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18,19,24)
InChIKeyMXCNMDXEJUADKH-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.06
Rot. Bonds5

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

N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide (PubChem CID 90544014) has the molecular formula C16H21N7OS and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide
PubChem CID90544014
Molecular FormulaC16H21N7OS
Molecular Weight359.46 g/mol
Exact Mass359.15
IUPAC NameN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2cc(N3CCN(C)CC3)ncn2)nn1
InChIInChI=1S/C16H21N7OS/c1-12-3-4-16(21-20-12)25-10-15(24)19-13-9-14(18-11-17-13)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18,19,24)
InChIKeyMXCNMDXEJUADKH-UHFFFAOYSA-N
XLogP1.06
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide?
The IUPAC name of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide (CID 90544014) is N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide.
What is the SMILES notation for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide?
The canonical SMILES for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide is Cc1ccc(SCC(=O)Nc2cc(N3CCN(C)CC3)ncn2)nn1.
What is the InChIKey of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide?
The InChIKey is MXCNMDXEJUADKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7OS/c1-12-3-4-16(21-20-12)25-10-15(24)19-13-9-14(18-11-17-13)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18,19,24).
What are the key properties of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide?
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide has a molecular weight of 359.46 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide is sourced from PubChem (CID 90544014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).