2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C14H23N3S — CID 65140979

IUPAC2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCC(C)SCc1nc(N)c2c(n1)CCCCC2
InChIInChI=1S/C14H23N3S/c1-3-10(2)18-9-13-16-12-8-6-4-5-7-11(12)14(15)17-13/h10H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyIDZZEZIQRZSZOG-UHFFFAOYSA-N
MW265.43 g/mol
LogP3.36
Rot. Bonds4

About 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 65140979) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID65140979
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCC(C)SCc1nc(N)c2c(n1)CCCCC2
InChIInChI=1S/C14H23N3S/c1-3-10(2)18-9-13-16-12-8-6-4-5-7-11(12)14(15)17-13/h10H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyIDZZEZIQRZSZOG-UHFFFAOYSA-N
XLogP3.36
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 65140979) is 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CCC(C)SCc1nc(N)c2c(n1)CCCCC2.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is IDZZEZIQRZSZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-3-10(2)18-9-13-16-12-8-6-4-5-7-11(12)14(15)17-13/h10H,3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 265.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 65140979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).