1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine

C15H29N3 — CID 66634069

IUPAC1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
SMILESCCCCCCCCN1CCCN2CCCN=C12
InChIInChI=1S/C15H29N3/c1-2-3-4-5-6-7-11-17-13-9-14-18-12-8-10-16-15(17)18/h2-14H2,1H3
InChIKeyBBXRDNWEEDIWSP-UHFFFAOYSA-N
MW251.42 g/mol
LogP3.11
Rot. Bonds7

About 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine

1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine (PubChem CID 66634069) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine.

Molecular Properties

Compound Name1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
PubChem CID66634069
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
SMILESCCCCCCCCN1CCCN2CCCN=C12
InChIInChI=1S/C15H29N3/c1-2-3-4-5-6-7-11-17-13-9-14-18-12-8-10-16-15(17)18/h2-14H2,1H3
InChIKeyBBXRDNWEEDIWSP-UHFFFAOYSA-N
XLogP3.11
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
The IUPAC name of 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine (CID 66634069) is 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine.
What is the SMILES notation for 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
The canonical SMILES for 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine is CCCCCCCCN1CCCN2CCCN=C12.
What is the InChIKey of 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
The InChIKey is BBXRDNWEEDIWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-2-3-4-5-6-7-11-17-13-9-14-18-12-8-10-16-15(17)18/h2-14H2,1H3.
What are the key properties of 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine has a molecular weight of 251.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine is sourced from PubChem (CID 66634069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).