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

C26H23N5O2 — CID 11166495

IUPAC4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H23N5O2/c27-14-18-6-8-20(9-7-18)16-33-22-12-10-21(11-13-22)24-23(30-26(29)31-25(24)28)17-32-15-19-4-2-1-3-5-19/h1-13H,15-17H2,(H4,28,29,30,31)
InChIKeyAQYMUQIJCIMKFH-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.48
Rot. Bonds8

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

4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile (PubChem CID 11166495) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile
PubChem CID11166495
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H23N5O2/c27-14-18-6-8-20(9-7-18)16-33-22-12-10-21(11-13-22)24-23(30-26(29)31-25(24)28)17-32-15-19-4-2-1-3-5-19/h1-13H,15-17H2,(H4,28,29,30,31)
InChIKeyAQYMUQIJCIMKFH-UHFFFAOYSA-N
XLogP4.48
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
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]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile (CID 11166495) is 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile?
The InChIKey is AQYMUQIJCIMKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c27-14-18-6-8-20(9-7-18)16-33-22-12-10-21(11-13-22)24-23(30-26(29)31-25(24)28)17-32-15-19-4-2-1-3-5-19/h1-13H,15-17H2,(H4,28,29,30,31).
What are the key properties of 4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile?
4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile has a molecular weight of 437.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 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]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 11166495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).