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

C22H21N5O — CID 112935683

IUPAC2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nc(NCC2CCCO2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H21N5O/c23-14-17-9-4-5-11-19(17)25-22-26-20(16-7-2-1-3-8-16)13-21(27-22)24-15-18-10-6-12-28-18/h1-5,7-9,11,13,18H,6,10,12,15H2,(H2,24,25,26,27)
InChIKeySZOPMWITEWEAGP-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.35
Rot. Bonds6

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

2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112935683) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112935683
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nc(NCC2CCCO2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H21N5O/c23-14-17-9-4-5-11-19(17)25-22-26-20(16-7-2-1-3-8-16)13-21(27-22)24-15-18-10-6-12-28-18/h1-5,7-9,11,13,18H,6,10,12,15H2,(H2,24,25,26,27)
InChIKeySZOPMWITEWEAGP-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

4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935685
2-N-(2,6-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935652
2-N-(3,4-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935650
2-N-(4-methylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935644
2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935688
2-N-(4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935671
4-N-benzyl-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935698
4-N-(2-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935750
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
2-N-(oxolan-2-ylmethyl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932649

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile (CID 112935683) is 2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nc(NCC2CCCO2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is SZOPMWITEWEAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-14-17-9-4-5-11-19(17)25-22-26-20(16-7-2-1-3-8-16)13-21(27-22)24-15-18-10-6-12-28-18/h1-5,7-9,11,13,18H,6,10,12,15H2,(H2,24,25,26,27).
What are the key properties of 2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
2-[[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 2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112935683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).