4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile

C26H24N6O — CID 11154823

IUPAC4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N6O/c27-14-18-6-8-19(9-7-18)15-30-22-12-10-21(11-13-22)24-23(31-26(29)32-25(24)28)17-33-16-20-4-2-1-3-5-20/h1-13,30H,15-17H2,(H4,28,29,31,32)
InChIKeyGVRGGYIFRFDABU-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.51
Rot. Bonds8

About 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile

4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile (PubChem CID 11154823) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile
PubChem CID11154823
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N6O/c27-14-18-6-8-19(9-7-18)15-30-22-12-10-21(11-13-22)24-23(31-26(29)32-25(24)28)17-33-16-20-4-2-1-3-5-20/h1-13,30H,15-17H2,(H4,28,29,31,32)
InChIKeyGVRGGYIFRFDABU-UHFFFAOYSA-N
XLogP4.51
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile (CID 11154823) is 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile is N#Cc1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile?
The InChIKey is GVRGGYIFRFDABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c27-14-18-6-8-19(9-7-18)15-30-22-12-10-21(11-13-22)24-23(31-26(29)32-25(24)28)17-33-16-20-4-2-1-3-5-20/h1-13,30H,15-17H2,(H4,28,29,31,32).
What are the key properties of 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile?
4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]benzonitrile is sourced from PubChem (CID 11154823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).