N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine

C13H23N3S — CID 65141143

IUPACN-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCCC(C)SCc1nccc(CNC(C)C)n1
InChIInChI=1S/C13H23N3S/c1-5-11(4)17-9-13-14-7-6-12(16-13)8-15-10(2)3/h6-7,10-11,15H,5,8-9H2,1-4H3
InChIKeyIVVBKELVRSYWFU-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.01
Rot. Bonds7

About N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine

N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine (PubChem CID 65141143) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine
PubChem CID65141143
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCCC(C)SCc1nccc(CNC(C)C)n1
InChIInChI=1S/C13H23N3S/c1-5-11(4)17-9-13-14-7-6-12(16-13)8-15-10(2)3/h6-7,10-11,15H,5,8-9H2,1-4H3
InChIKeyIVVBKELVRSYWFU-UHFFFAOYSA-N
XLogP3.01
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine (CID 65141143) is N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine is CCC(C)SCc1nccc(CNC(C)C)n1.
What is the InChIKey of N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine?
The InChIKey is IVVBKELVRSYWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-5-11(4)17-9-13-14-7-6-12(16-13)8-15-10(2)3/h6-7,10-11,15H,5,8-9H2,1-4H3.
What are the key properties of N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine?
N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 65141143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).