6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine

C17H29N3O — CID 82454357

IUPAC6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine
SMILESCCCCOc1cc(NC2CCCCCC2)nc(CC)n1
InChIInChI=1S/C17H29N3O/c1-3-5-12-21-17-13-16(19-15(4-2)20-17)18-14-10-8-6-7-9-11-14/h13-14H,3-12H2,1-2H3,(H,18,19,20)
InChIKeyNJLRJKMEKIKQHX-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.35
Rot. Bonds7

About 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine

6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine (PubChem CID 82454357) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine
PubChem CID82454357
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine
SMILESCCCCOc1cc(NC2CCCCCC2)nc(CC)n1
InChIInChI=1S/C17H29N3O/c1-3-5-12-21-17-13-16(19-15(4-2)20-17)18-14-10-8-6-7-9-11-14/h13-14H,3-12H2,1-2H3,(H,18,19,20)
InChIKeyNJLRJKMEKIKQHX-UHFFFAOYSA-N
XLogP4.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.35
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 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine?
The IUPAC name of 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine (CID 82454357) is 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine.
What is the SMILES notation for 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine?
The canonical SMILES for 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine is CCCCOc1cc(NC2CCCCCC2)nc(CC)n1.
What is the InChIKey of 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine?
The InChIKey is NJLRJKMEKIKQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-3-5-12-21-17-13-16(19-15(4-2)20-17)18-14-10-8-6-7-9-11-14/h13-14H,3-12H2,1-2H3,(H,18,19,20).
What are the key properties of 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine?
6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine has a molecular weight of 291.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-cycloheptyl-2-ethylpyrimidin-4-amine is sourced from PubChem (CID 82454357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).