1,3-dimethylcycloocta[d]pyrimidine-2,4-dione

C12H12N2O2 — CID 91279289

IUPAC1,3-dimethylcycloocta[d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C=CC=CC=C2
InChIInChI=1S/C12H12N2O2/c1-13-10-8-6-4-3-5-7-9(10)11(15)14(2)12(13)16/h3-8H,1-2H3
InChIKeyQHBPSYZFANELEC-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.68
Rot. Bonds

About 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione

1,3-dimethylcycloocta[d]pyrimidine-2,4-dione (PubChem CID 91279289) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethylcycloocta[d]pyrimidine-2,4-dione
PubChem CID91279289
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1,3-dimethylcycloocta[d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C=CC=CC=C2
InChIInChI=1S/C12H12N2O2/c1-13-10-8-6-4-3-5-7-9(10)11(15)14(2)12(13)16/h3-8H,1-2H3
InChIKeyQHBPSYZFANELEC-UHFFFAOYSA-N
XLogP0.68
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione (CID 91279289) is 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)C=CC=CC=C2.
What is the InChIKey of 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione?
The InChIKey is QHBPSYZFANELEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-13-10-8-6-4-3-5-7-9(10)11(15)14(2)12(13)16/h3-8H,1-2H3.
What are the key properties of 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione?
1,3-dimethylcycloocta[d]pyrimidine-2,4-dione has a molecular weight of 216.24 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcycloocta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 91279289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).