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

C17H27N3O — CID 107385351

IUPACN-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCCNC1CCCCc2nc(C3(C)CCCCO3)ncc21
InChIInChI=1S/C17H27N3O/c1-3-18-14-8-4-5-9-15-13(14)12-19-16(20-15)17(2)10-6-7-11-21-17/h12,14,18H,3-11H2,1-2H3
InChIKeyASJHOMZQNOYRRP-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.27
Rot. Bonds3

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

N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (PubChem CID 107385351) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
PubChem CID107385351
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCCNC1CCCCc2nc(C3(C)CCCCO3)ncc21
InChIInChI=1S/C17H27N3O/c1-3-18-14-8-4-5-9-15-13(14)12-19-16(20-15)17(2)10-6-7-11-21-17/h12,14,18H,3-11H2,1-2H3
InChIKeyASJHOMZQNOYRRP-UHFFFAOYSA-N
XLogP3.27
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The IUPAC name of N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (CID 107385351) is N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.
What is the SMILES notation for N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The canonical SMILES for N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is CCNC1CCCCc2nc(C3(C)CCCCO3)ncc21.
What is the InChIKey of N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The InChIKey is ASJHOMZQNOYRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-18-14-8-4-5-9-15-13(14)12-19-16(20-15)17(2)10-6-7-11-21-17/h12,14,18H,3-11H2,1-2H3.
What are the key properties of N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine has a molecular weight of 289.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-methyloxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is sourced from PubChem (CID 107385351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).