6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine

C16H28N6S — CID 138665591

IUPAC6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine
SMILESCCC=NCSc1nc(NCCC)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C16H28N6S/c1-4-6-17-13-23-16-19-14(18-7-5-2)12-15(20-16)22-10-8-21(3)9-11-22/h6,12H,4-5,7-11,13H2,1-3H3,(H,18,19,20)
InChIKeyOOSHXCOMTMVBBT-UHFFFAOYSA-N
MW336.51 g/mol
LogP2.58
Rot. Bonds8

About 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine

6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine (PubChem CID 138665591) has the molecular formula C16H28N6S and a molecular weight of 336.51 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine
PubChem CID138665591
Molecular FormulaC16H28N6S
Molecular Weight336.51 g/mol
Exact Mass336.21
IUPAC Name6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine
SMILESCCC=NCSc1nc(NCCC)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C16H28N6S/c1-4-6-17-13-23-16-19-14(18-7-5-2)12-15(20-16)22-10-8-21(3)9-11-22/h6,12H,4-5,7-11,13H2,1-3H3,(H,18,19,20)
InChIKeyOOSHXCOMTMVBBT-UHFFFAOYSA-N
XLogP2.58
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine (CID 138665591) is 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine is CCC=NCSc1nc(NCCC)cc(N2CCN(C)CC2)n1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine?
The InChIKey is OOSHXCOMTMVBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6S/c1-4-6-17-13-23-16-19-14(18-7-5-2)12-15(20-16)22-10-8-21(3)9-11-22/h6,12H,4-5,7-11,13H2,1-3H3,(H,18,19,20).
What are the key properties of 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine?
6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine has a molecular weight of 336.51 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-N-propyl-2-[(propylideneamino)methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 138665591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).