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

C19H15N5O2 — CID 112932000

IUPAC3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N5O2/c1-12-7-18(22-15-5-6-16-17(9-15)26-11-25-16)24-19(21-12)23-14-4-2-3-13(8-14)10-20/h2-9H,11H2,1H3,(H2,21,22,23,24)
InChIKeyFAWABAICVUAZSJ-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.87
Rot. Bonds4

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

3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112932000) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112932000
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N5O2/c1-12-7-18(22-15-5-6-16-17(9-15)26-11-25-16)24-19(21-12)23-14-4-2-3-13(8-14)10-20/h2-9H,11H2,1H3,(H2,21,22,23,24)
InChIKeyFAWABAICVUAZSJ-UHFFFAOYSA-N
XLogP3.87
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932034
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932026
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932017
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930640
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929343
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112932000) is 3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FAWABAICVUAZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-12-7-18(22-15-5-6-16-17(9-15)26-11-25-16)24-19(21-12)23-14-4-2-3-13(8-14)10-20/h2-9H,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 345.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112932000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).