2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one

C15H18N4O — CID 162677010

IUPAC2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc3c4c2CCCC4CCC3)n1
InChIInChI=1S/C15H18N4O/c1-9-8-13(20)17-15(16-9)19-12-7-3-5-10-4-2-6-11(18-19)14(10)12/h8,10H,2-7H2,1H3,(H,16,17,20)
InChIKeyZBNHIKLQYLPYRJ-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.02
Rot. Bonds1

About 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one

2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 162677010) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID162677010
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc3c4c2CCCC4CCC3)n1
InChIInChI=1S/C15H18N4O/c1-9-8-13(20)17-15(16-9)19-12-7-3-5-10-4-2-6-11(18-19)14(10)12/h8,10H,2-7H2,1H3,(H,16,17,20)
InChIKeyZBNHIKLQYLPYRJ-UHFFFAOYSA-N
XLogP2.02
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one (CID 162677010) is 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-n2nc3c4c2CCCC4CCC3)n1.
What is the InChIKey of 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ZBNHIKLQYLPYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-9-8-13(20)17-15(16-9)19-12-7-3-5-10-4-2-6-11(18-19)14(10)12/h8,10H,2-7H2,1H3,(H,16,17,20).
What are the key properties of 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one?
2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 270.34 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-2-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 162677010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).