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

C13H21N3O — CID 105496729

IUPAC1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine
SMILESCNC(C)c1nc2c(c(OC)n1)CCCCC2
InChIInChI=1S/C13H21N3O/c1-9(14-2)12-15-11-8-6-4-5-7-10(11)13(16-12)17-3/h9,14H,4-8H2,1-3H3
InChIKeyKYJWDEPAXOJEEV-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.03
Rot. Bonds3

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

1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine (PubChem CID 105496729) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine
PubChem CID105496729
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine
SMILESCNC(C)c1nc2c(c(OC)n1)CCCCC2
InChIInChI=1S/C13H21N3O/c1-9(14-2)12-15-11-8-6-4-5-7-10(11)13(16-12)17-3/h9,14H,4-8H2,1-3H3
InChIKeyKYJWDEPAXOJEEV-UHFFFAOYSA-N
XLogP2.03
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine?
The IUPAC name of 1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine (CID 105496729) is 1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine.
What is the SMILES notation for 1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine?
The canonical SMILES for 1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine is CNC(C)c1nc2c(c(OC)n1)CCCCC2.
What is the InChIKey of 1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine?
The InChIKey is KYJWDEPAXOJEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(14-2)12-15-11-8-6-4-5-7-10(11)13(16-12)17-3/h9,14H,4-8H2,1-3H3.
What are the key properties of 1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine?
1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine has a molecular weight of 235.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine is sourced from PubChem (CID 105496729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).