2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile

C20H17N5O2 — CID 112918861

IUPAC2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17N5O2/c1-13-8-19(24-16-5-3-2-4-15(16)10-21)25-20(23-13)22-11-14-6-7-17-18(9-14)27-12-26-17/h2-9H,11-12H2,1H3,(H2,22,23,24,25)
InChIKeyLEXNLAOEYUEMAE-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.74
Rot. Bonds5

About 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile

2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112918861) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112918861
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17N5O2/c1-13-8-19(24-16-5-3-2-4-15(16)10-21)25-20(23-13)22-11-14-6-7-17-18(9-14)27-12-26-17/h2-9H,11-12H2,1H3,(H2,22,23,24,25)
InChIKeyLEXNLAOEYUEMAE-UHFFFAOYSA-N
XLogP3.74
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile with MolForge

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112918817
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918816
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112918854
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916618
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295
2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112925575
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide
CID 109171416
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide
CID 109157521
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112918861) is 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile is Cc1cc(Nc2ccccc2C#N)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is LEXNLAOEYUEMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13-8-19(24-16-5-3-2-4-15(16)10-21)25-20(23-13)22-11-14-6-7-17-18(9-14)27-12-26-17/h2-9H,11-12H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112918861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).