3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile

C16H17N5O — CID 112857362

IUPAC3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(NCC3CCCO3)ncn2)c1
InChIInChI=1S/C16H17N5O/c17-9-12-3-1-4-13(7-12)21-16-8-15(19-11-20-16)18-10-14-5-2-6-22-14/h1,3-4,7-8,11,14H,2,5-6,10H2,(H2,18,19,20,21)
InChIKeyFFPWNLQQCFSEMV-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.68
Rot. Bonds5

About 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile

3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112857362) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112857362
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(NCC3CCCO3)ncn2)c1
InChIInChI=1S/C16H17N5O/c17-9-12-3-1-4-13(7-12)21-16-8-15(19-11-20-16)18-10-14-5-2-6-22-14/h1,3-4,7-8,11,14H,2,5-6,10H2,(H2,18,19,20,21)
InChIKeyFFPWNLQQCFSEMV-UHFFFAOYSA-N
XLogP2.68
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112857317
4-N,6-N-bis(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857188
4-N-(4-ethylphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857276
4-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109206901
4-N-(4-methoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857303
2-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252493
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
N-(3-cyanophenyl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365824
2-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 108994419
6-N-(oxolan-2-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112857312
4-N-(2-methoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857301
4-N-(oxolan-2-ylmethyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112857213

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112857362) is 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(NCC3CCCO3)ncn2)c1.
What is the InChIKey of 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is FFPWNLQQCFSEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c17-9-12-3-1-4-13(7-12)21-16-8-15(19-11-20-16)18-10-14-5-2-6-22-14/h1,3-4,7-8,11,14H,2,5-6,10H2,(H2,18,19,20,21).
What are the key properties of 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 295.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112857362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).