4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile

C22H21N5O — CID 112935685

IUPAC4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NCC3CCCO3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N5O/c23-14-16-8-10-18(11-9-16)25-22-26-20(17-5-2-1-3-6-17)13-21(27-22)24-15-19-7-4-12-28-19/h1-3,5-6,8-11,13,19H,4,7,12,15H2,(H2,24,25,26,27)
InChIKeyVSQCFNXIGJTKMI-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.35
Rot. Bonds6

About 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112935685) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112935685
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NCC3CCCO3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N5O/c23-14-16-8-10-18(11-9-16)25-22-26-20(17-5-2-1-3-6-17)13-21(27-22)24-15-19-7-4-12-28-19/h1-3,5-6,8-11,13,19H,4,7,12,15H2,(H2,24,25,26,27)
InChIKeyVSQCFNXIGJTKMI-UHFFFAOYSA-N
XLogP4.35
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(4-methylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935644
2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935683
2-N-(4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935671
2-N-(3,4-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935650
2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935688
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112934407
2-N-(2,6-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935652
4-N-benzyl-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935698
4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112932494
4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112935622
2-N-[2-(dimethylamino)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935599
2-N-[3-(dimethylamino)propyl]-4-N-[[(2R)-oxolan-2-yl]methyl]-6-phenylpyrimidine-2,4-diamine
CID 124749031

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile (CID 112935685) is 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(NCC3CCCO3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VSQCFNXIGJTKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-14-16-8-10-18(11-9-16)25-22-26-20(17-5-2-1-3-6-17)13-21(27-22)24-15-19-7-4-12-28-19/h1-3,5-6,8-11,13,19H,4,7,12,15H2,(H2,24,25,26,27).
What are the key properties of 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 371.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112935685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).