3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine

C15H25N3S — CID 80637394

IUPAC3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nc(C2CCCCS2)nc1C
InChIInChI=1S/C15H25N3S/c1-11-13(7-6-9-16-3)12(2)18-15(17-11)14-8-4-5-10-19-14/h14,16H,4-10H2,1-3H3
InChIKeyDDGPVGSLOJCXKF-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.20
Rot. Bonds5

About 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine

3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine (PubChem CID 80637394) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
PubChem CID80637394
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nc(C2CCCCS2)nc1C
InChIInChI=1S/C15H25N3S/c1-11-13(7-6-9-16-3)12(2)18-15(17-11)14-8-4-5-10-19-14/h14,16H,4-10H2,1-3H3
InChIKeyDDGPVGSLOJCXKF-UHFFFAOYSA-N
XLogP3.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine (CID 80637394) is 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine is CNCCCc1c(C)nc(C2CCCCS2)nc1C.
What is the InChIKey of 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine?
The InChIKey is DDGPVGSLOJCXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-11-13(7-6-9-16-3)12(2)18-15(17-11)14-8-4-5-10-19-14/h14,16H,4-10H2,1-3H3.
What are the key properties of 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine?
3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 80637394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).