1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine

C10H14N2 — CID 91804071

IUPAC1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine
SMILESC1=CC=CC2NCNCC2C=C1
InChIInChI=1S/C10H14N2/c1-2-4-6-10-9(5-3-1)7-11-8-12-10/h1-6,9-12H,7-8H2
InChIKeyAOAYJJZQXJWQAI-UHFFFAOYSA-N
MW162.24 g/mol
LogP0.80
Rot. Bonds

About 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine

1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine (PubChem CID 91804071) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine.

Molecular Properties

Compound Name1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine
PubChem CID91804071
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine
SMILESC1=CC=CC2NCNCC2C=C1
InChIInChI=1S/C10H14N2/c1-2-4-6-10-9(5-3-1)7-11-8-12-10/h1-6,9-12H,7-8H2
InChIKeyAOAYJJZQXJWQAI-UHFFFAOYSA-N
XLogP0.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine?
The IUPAC name of 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine (CID 91804071) is 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine.
What is the SMILES notation for 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine?
The canonical SMILES for 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine is C1=CC=CC2NCNCC2C=C1.
What is the InChIKey of 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine?
The InChIKey is AOAYJJZQXJWQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-2-4-6-10-9(5-3-1)7-11-8-12-10/h1-6,9-12H,7-8H2.
What are the key properties of 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine?
1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine has a molecular weight of 162.24 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,10a-hexahydrocycloocta[d]pyrimidine is sourced from PubChem (CID 91804071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).