2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine

C14H20N8OS — CID 130320466

IUPAC2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine
SMILESCOc1nc(N2CCN(C)CC2)ncc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C14H20N8OS/c1-21-3-5-22(6-4-21)13-17-8-9(12(20-13)23-2)24-14-18-10(15)7-11(16)19-14/h7-8H,3-6H2,1-2H3,(H4,15,16,18,19)
InChIKeyMIAIKWYNTKMWEU-UHFFFAOYSA-N
MW348.44 g/mol
LogP0.34
Rot. Bonds4

About 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine

2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine (PubChem CID 130320466) has the molecular formula C14H20N8OS and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine
PubChem CID130320466
Molecular FormulaC14H20N8OS
Molecular Weight348.44 g/mol
Exact Mass348.15
IUPAC Name2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine
SMILESCOc1nc(N2CCN(C)CC2)ncc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C14H20N8OS/c1-21-3-5-22(6-4-21)13-17-8-9(12(20-13)23-2)24-14-18-10(15)7-11(16)19-14/h7-8H,3-6H2,1-2H3,(H4,15,16,18,19)
InChIKeyMIAIKWYNTKMWEU-UHFFFAOYSA-N
XLogP0.34
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine (CID 130320466) is 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine is COc1nc(N2CCN(C)CC2)ncc1Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is MIAIKWYNTKMWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8OS/c1-21-3-5-22(6-4-21)13-17-8-9(12(20-13)23-2)24-14-18-10(15)7-11(16)19-14/h7-8H,3-6H2,1-2H3,(H4,15,16,18,19).
What are the key properties of 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine?
2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 348.44 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 130320466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).