2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile

C12H11N5 — CID 62303544

IUPAC2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncc(N)cn2)cc1
InChIInChI=1S/C12H11N5/c13-6-5-9-1-3-11(4-2-9)17-12-15-7-10(14)8-16-12/h1-4,7-8H,5,14H2,(H,15,16,17)
InChIKeyBGNSDLIURLPTJH-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.87
Rot. Bonds3

About 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile

2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile (PubChem CID 62303544) has the molecular formula C12H11N5 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
PubChem CID62303544
Molecular FormulaC12H11N5
Molecular Weight225.25 g/mol
Exact Mass225.10
IUPAC Name2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncc(N)cn2)cc1
InChIInChI=1S/C12H11N5/c13-6-5-9-1-3-11(4-2-9)17-12-15-7-10(14)8-16-12/h1-4,7-8H,5,14H2,(H,15,16,17)
InChIKeyBGNSDLIURLPTJH-UHFFFAOYSA-N
XLogP1.87
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
CID 80908431
2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile
CID 80821946
3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile
CID 82817545
2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile
CID 64589511
2-[4-(4-fluoroanilino)phenyl]acetonitrile
CID 82537219
2-(5-amino-2-pyridinyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 107337812
2-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]acetonitrile
CID 79727692
2-N-[4-(dimethylamino)phenyl]pyrimidine-2,5-diamine
CID 61147087
2-[4-(5-amino-2-methylanilino)phenyl]acetonitrile
CID 62589616
2-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]phenyl]acetonitrile
CID 115320701

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile (CID 62303544) is 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile is N#CCc1ccc(Nc2ncc(N)cn2)cc1.
What is the InChIKey of 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile?
The InChIKey is BGNSDLIURLPTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c13-6-5-9-1-3-11(4-2-9)17-12-15-7-10(14)8-16-12/h1-4,7-8H,5,14H2,(H,15,16,17).
What are the key properties of 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile?
2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 62303544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).