2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile

C15H17N5O3 — CID 23276126

IUPAC2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC#N
InChIInChI=1S/C15H17N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,4-5H2,1-2H3,(H4,17,18,19,20)
InChIKeyWMNJJPCKYLNAOW-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.15
Rot. Bonds6

About 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile

2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile (PubChem CID 23276126) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
PubChem CID23276126
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC#N
InChIInChI=1S/C15H17N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,4-5H2,1-2H3,(H4,17,18,19,20)
InChIKeyWMNJJPCKYLNAOW-UHFFFAOYSA-N
XLogP1.15
TPSA129.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile (CID 23276126) is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC#N.
What is the InChIKey of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile?
The InChIKey is WMNJJPCKYLNAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,4-5H2,1-2H3,(H4,17,18,19,20).
What are the key properties of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile?
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile has a molecular weight of 315.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile is sourced from PubChem (CID 23276126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).