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

C17H29N3O — CID 116729133

IUPAC2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCCNc1nc(C(CCC)OC)nc2c1CCCCC2
InChIInChI=1S/C17H29N3O/c1-4-9-15(21-3)17-19-14-11-8-6-7-10-13(14)16(20-17)18-12-5-2/h15H,4-12H2,1-3H3,(H,18,19,20)
InChIKeyVOAYCELKRHEDJC-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.05
Rot. Bonds7

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

2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 116729133) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID116729133
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCCNc1nc(C(CCC)OC)nc2c1CCCCC2
InChIInChI=1S/C17H29N3O/c1-4-9-15(21-3)17-19-14-11-8-6-7-10-13(14)16(20-17)18-12-5-2/h15H,4-12H2,1-3H3,(H,18,19,20)
InChIKeyVOAYCELKRHEDJC-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 116729133) is 2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CCCNc1nc(C(CCC)OC)nc2c1CCCCC2.
What is the InChIKey of 2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is VOAYCELKRHEDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-9-15(21-3)17-19-14-11-8-6-7-10-13(14)16(20-17)18-12-5-2/h15H,4-12H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 291.44 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 116729133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).