N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine

C17H29N3S — CID 65138253

IUPACN-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine
SMILESCc1nc(CSC(C)(C)C)nc(C)c1C(C)CNC1CC1
InChIInChI=1S/C17H29N3S/c1-11(9-18-14-7-8-14)16-12(2)19-15(20-13(16)3)10-21-17(4,5)6/h11,14,18H,7-10H2,1-6H3
InChIKeyVJXXXUKKHUDLFN-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.98
Rot. Bonds6

About N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine

N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine (PubChem CID 65138253) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine
PubChem CID65138253
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC NameN-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine
SMILESCc1nc(CSC(C)(C)C)nc(C)c1C(C)CNC1CC1
InChIInChI=1S/C17H29N3S/c1-11(9-18-14-7-8-14)16-12(2)19-15(20-13(16)3)10-21-17(4,5)6/h11,14,18H,7-10H2,1-6H3
InChIKeyVJXXXUKKHUDLFN-UHFFFAOYSA-N
XLogP3.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine?
The IUPAC name of N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine (CID 65138253) is N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine.
What is the SMILES notation for N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine?
The canonical SMILES for N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine is Cc1nc(CSC(C)(C)C)nc(C)c1C(C)CNC1CC1.
What is the InChIKey of N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine?
The InChIKey is VJXXXUKKHUDLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-11(9-18-14-7-8-14)16-12(2)19-15(20-13(16)3)10-21-17(4,5)6/h11,14,18H,7-10H2,1-6H3.
What are the key properties of N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine?
N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine has a molecular weight of 307.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(tert-butylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]propyl]cyclopropanamine is sourced from PubChem (CID 65138253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).