(4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine

C15H25N3S — CID 63696228

IUPAC(4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine
SMILESCC(C)(C)C1CCC(CN)C(Sc2ccncn2)C1
InChIInChI=1S/C15H25N3S/c1-15(2,3)12-5-4-11(9-16)13(8-12)19-14-6-7-17-10-18-14/h6-7,10-13H,4-5,8-9,16H2,1-3H3
InChIKeyLMFRPXXFQYRVSI-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.36
Rot. Bonds3

About (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine

(4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine (PubChem CID 63696228) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine.

Molecular Properties

Compound Name(4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine
PubChem CID63696228
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name(4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine
SMILESCC(C)(C)C1CCC(CN)C(Sc2ccncn2)C1
InChIInChI=1S/C15H25N3S/c1-15(2,3)12-5-4-11(9-16)13(8-12)19-14-6-7-17-10-18-14/h6-7,10-13H,4-5,8-9,16H2,1-3H3
InChIKeyLMFRPXXFQYRVSI-UHFFFAOYSA-N
XLogP3.36
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine?
The IUPAC name of (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine (CID 63696228) is (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine.
What is the SMILES notation for (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine?
The canonical SMILES for (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine is CC(C)(C)C1CCC(CN)C(Sc2ccncn2)C1.
What is the InChIKey of (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine?
The InChIKey is LMFRPXXFQYRVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-15(2,3)12-5-4-11(9-16)13(8-12)19-14-6-7-17-10-18-14/h6-7,10-13H,4-5,8-9,16H2,1-3H3.
What are the key properties of (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine?
(4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine has a molecular weight of 279.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-pyrimidin-4-ylsulfanylcyclohexyl)methanamine is sourced from PubChem (CID 63696228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).