N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C14H23N3O — CID 63351302

IUPACN-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCCOCc1nc2c(c(NC)n1)CCCCC2
InChIInChI=1S/C14H23N3O/c1-3-9-18-10-13-16-12-8-6-4-5-7-11(12)14(15-2)17-13/h3-10H2,1-2H3,(H,15,16,17)
InChIKeyZROIIPNZCZGWAT-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.71
Rot. Bonds5

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

N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 63351302) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID63351302
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC NameN-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCCOCc1nc2c(c(NC)n1)CCCCC2
InChIInChI=1S/C14H23N3O/c1-3-9-18-10-13-16-12-8-6-4-5-7-11(12)14(15-2)17-13/h3-10H2,1-2H3,(H,15,16,17)
InChIKeyZROIIPNZCZGWAT-UHFFFAOYSA-N
XLogP2.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 63351302) is N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CCCOCc1nc2c(c(NC)n1)CCCCC2.
What is the InChIKey of N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is ZROIIPNZCZGWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-9-18-10-13-16-12-8-6-4-5-7-11(12)14(15-2)17-13/h3-10H2,1-2H3,(H,15,16,17).
What are the key properties of N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 249.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(propoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 63351302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).