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

C18H13N5O2 — CID 112906449

IUPAC2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H13N5O2/c19-10-12-3-1-2-4-14(12)22-17-7-8-20-18(23-17)21-13-5-6-15-16(9-13)25-11-24-15/h1-9H,11H2,(H2,20,21,22,23)
InChIKeyJDDBWMPNHFMRLE-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.56
Rot. Bonds4

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

2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112906449) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112906449
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H13N5O2/c19-10-12-3-1-2-4-14(12)22-17-7-8-20-18(23-17)21-13-5-6-15-16(9-13)25-11-24-15/h1-9H,11H2,(H2,20,21,22,23)
InChIKeyJDDBWMPNHFMRLE-UHFFFAOYSA-N
XLogP3.56
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906644
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113022682
2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918861
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903264

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112906449) is 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1ccnc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JDDBWMPNHFMRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c19-10-12-3-1-2-4-14(12)22-17-7-8-20-18(23-17)21-13-5-6-15-16(9-13)25-11-24-15/h1-9H,11H2,(H2,20,21,22,23).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 331.34 g/mol, XLogP of 3.56, 4 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-ylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112906449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).