2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione

C16H11ClN2O2 — CID 166154034

IUPAC2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2cnc(Cl)nc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11ClN2O2/c1-9-13(6-10-7-18-16(17)19-8-10)15(21)12-5-3-2-4-11(12)14(9)20/h2-5,7-8H,6H2,1H3
InChIKeyZRWHUNCRBNHFMP-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.07
Rot. Bonds2

About 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione

2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione (PubChem CID 166154034) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
PubChem CID166154034
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2cnc(Cl)nc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11ClN2O2/c1-9-13(6-10-7-18-16(17)19-8-10)15(21)12-5-3-2-4-11(12)14(9)20/h2-5,7-8H,6H2,1H3
InChIKeyZRWHUNCRBNHFMP-UHFFFAOYSA-N
XLogP3.07
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 166153986
2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione
CID 164945507
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
CID 155392104
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317
2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione
CID 166154010
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
2-methyl-3-propylinden-1-one
CID 10465047
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione
CID 166562933
6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione
CID 166154035
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 3082405

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione (CID 166154034) is 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione is CC1=C(Cc2cnc(Cl)nc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is ZRWHUNCRBNHFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c1-9-13(6-10-7-18-16(17)19-8-10)15(21)12-5-3-2-4-11(12)14(9)20/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione?
2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 298.73 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 166154034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).