3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile

C13H11ClN4O — CID 113400770

IUPAC3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCOCc1nc(Cl)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C13H11ClN4O/c1-19-8-13-17-11(14)6-12(18-13)16-10-4-2-3-9(5-10)7-15/h2-6H,8H2,1H3,(H,16,17,18)
InChIKeyFKJUMPBXWSDEML-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.89
Rot. Bonds4

About 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile

3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 113400770) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID113400770
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCOCc1nc(Cl)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C13H11ClN4O/c1-19-8-13-17-11(14)6-12(18-13)16-10-4-2-3-9(5-10)7-15/h2-6H,8H2,1H3,(H,16,17,18)
InChIKeyFKJUMPBXWSDEML-UHFFFAOYSA-N
XLogP2.89
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212
2-[3-(methoxymethyl)anilino]pyridine-4-carbonitrile
CID 54965543
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
6-chloro-N-(2-chloro-5-fluorophenyl)-2-(methoxymethyl)pyrimidin-4-amine
CID 107530548
6-chloro-N-(3-chlorophenyl)-2-propylpyrimidin-4-amine
CID 80938749
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
2-chloro-6-(3,5-dimethoxyanilino)pyridine-4-carbonitrile
CID 83072934
2-chloro-6-(4-methylanilino)pyridine-4-carbonitrile
CID 83073400
3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918663

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile (CID 113400770) is 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile is COCc1nc(Cl)cc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is FKJUMPBXWSDEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-19-8-13-17-11(14)6-12(18-13)16-10-4-2-3-9(5-10)7-15/h2-6H,8H2,1H3,(H,16,17,18).
What are the key properties of 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 274.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 113400770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).