3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile

C12H9ClN4O — CID 114044085

IUPAC3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Cl)nc(Oc2cccc(C#N)c2)c1N
InChIInChI=1S/C12H9ClN4O/c1-7-10(15)11(17-12(13)16-7)18-9-4-2-3-8(5-9)6-14/h2-5H,15H2,1H3
InChIKeyGCPXISWQCSCAPI-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.68
Rot. Bonds2

About 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile

3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 114044085) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile
PubChem CID114044085
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Cl)nc(Oc2cccc(C#N)c2)c1N
InChIInChI=1S/C12H9ClN4O/c1-7-10(15)11(17-12(13)16-7)18-9-4-2-3-8(5-9)6-14/h2-5H,15H2,1H3
InChIKeyGCPXISWQCSCAPI-UHFFFAOYSA-N
XLogP2.68
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloroquinazolin-4-yl)oxybenzonitrile
CID 62477850
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
CID 114070670
3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80972858
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 104507270
2-chloro-4-(2-chlorophenoxy)-6-methylpyrimidin-5-amine
CID 114044060
3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334441
3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile
CID 80863504
3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
CID 10611771
3-(2-chloro-5-ethyl-6-methylpyrimidin-4-yl)oxyaniline
CID 95928611
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80965673

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile (CID 114044085) is 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile is Cc1nc(Cl)nc(Oc2cccc(C#N)c2)c1N.
What is the InChIKey of 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is GCPXISWQCSCAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-7-10(15)11(17-12(13)16-7)18-9-4-2-3-8(5-9)6-14/h2-5H,15H2,1H3.
What are the key properties of 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile?
3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 260.68 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 114044085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).