N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine

C16H25N5S — CID 46983792

IUPACN-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCSc1ncc(CN(Cc2cnn(C)c2)CC(C)C)cn1
InChIInChI=1S/C16H25N5S/c1-5-22-16-17-6-14(7-18-16)11-21(9-13(2)3)12-15-8-19-20(4)10-15/h6-8,10,13H,5,9,11-12H2,1-4H3
InChIKeyDQSHUYYVTIUKSH-UHFFFAOYSA-N
MW319.48 g/mol
LogP2.98
Rot. Bonds8

About N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine

N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 46983792) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID46983792
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC NameN-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCSc1ncc(CN(Cc2cnn(C)c2)CC(C)C)cn1
InChIInChI=1S/C16H25N5S/c1-5-22-16-17-6-14(7-18-16)11-21(9-13(2)3)12-15-8-19-20(4)10-15/h6-8,10,13H,5,9,11-12H2,1-4H3
InChIKeyDQSHUYYVTIUKSH-UHFFFAOYSA-N
XLogP2.98
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine (CID 46983792) is N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine is CCSc1ncc(CN(Cc2cnn(C)c2)CC(C)C)cn1.
What is the InChIKey of N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is DQSHUYYVTIUKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S/c1-5-22-16-17-6-14(7-18-16)11-21(9-13(2)3)12-15-8-19-20(4)10-15/h6-8,10,13H,5,9,11-12H2,1-4H3.
What are the key properties of N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine?
N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 319.48 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 46983792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).