3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione

C15H20BrN3O2 — CID 167779067

IUPAC3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione
SMILESCC(C)(C)CC1CNC(=O)N(Cc2ncccc2Br)C1=O
InChIInChI=1S/C15H20BrN3O2/c1-15(2,3)7-10-8-18-14(21)19(13(10)20)9-12-11(16)5-4-6-17-12/h4-6,10H,7-9H2,1-3H3,(H,18,21)
InChIKeyKHRJNERVCCEKHU-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.95
Rot. Bonds3

About 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione

3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione (PubChem CID 167779067) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione
PubChem CID167779067
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione
SMILESCC(C)(C)CC1CNC(=O)N(Cc2ncccc2Br)C1=O
InChIInChI=1S/C15H20BrN3O2/c1-15(2,3)7-10-8-18-14(21)19(13(10)20)9-12-11(16)5-4-6-17-12/h4-6,10H,7-9H2,1-3H3,(H,18,21)
InChIKeyKHRJNERVCCEKHU-UHFFFAOYSA-N
XLogP2.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione (CID 167779067) is 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione is CC(C)(C)CC1CNC(=O)N(Cc2ncccc2Br)C1=O.
What is the InChIKey of 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione?
The InChIKey is KHRJNERVCCEKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-15(2,3)7-10-8-18-14(21)19(13(10)20)9-12-11(16)5-4-6-17-12/h4-6,10H,7-9H2,1-3H3,(H,18,21).
What are the key properties of 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione?
3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione has a molecular weight of 354.25 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167779067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).