N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C15H23N3OS — CID 79970389

IUPACN-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCNc1nc(C2CSCCO2)nc2c1CCCCC2
InChIInChI=1S/C15H23N3OS/c1-2-16-14-11-6-4-3-5-7-12(11)17-15(18-14)13-10-20-9-8-19-13/h13H,2-10H2,1H3,(H,16,17,18)
InChIKeyRVMPVTVZUKLZLU-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.98
Rot. Bonds3

About N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 79970389) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID79970389
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCNc1nc(C2CSCCO2)nc2c1CCCCC2
InChIInChI=1S/C15H23N3OS/c1-2-16-14-11-6-4-3-5-7-12(11)17-15(18-14)13-10-20-9-8-19-13/h13H,2-10H2,1H3,(H,16,17,18)
InChIKeyRVMPVTVZUKLZLU-UHFFFAOYSA-N
XLogP2.98
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 79970389) is N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CCNc1nc(C2CSCCO2)nc2c1CCCCC2.
What is the InChIKey of N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is RVMPVTVZUKLZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-2-16-14-11-6-4-3-5-7-12(11)17-15(18-14)13-10-20-9-8-19-13/h13H,2-10H2,1H3,(H,16,17,18).
What are the key properties of N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 293.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(1,4-oxathian-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 79970389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).