3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile

C15H13N5O — CID 121020949

IUPAC3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC(Nc3ncccn3)C2)c1
InChIInChI=1S/C15H13N5O/c16-8-11-3-1-4-12(7-11)14(21)20-9-13(10-20)19-15-17-5-2-6-18-15/h1-7,13H,9-10H2,(H,17,18,19)
InChIKeyOSJAFRKVVZOFSI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.28
Rot. Bonds3

About 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile

3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile (PubChem CID 121020949) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile
PubChem CID121020949
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC(Nc3ncccn3)C2)c1
InChIInChI=1S/C15H13N5O/c16-8-11-3-1-4-12(7-11)14(21)20-9-13(10-20)19-15-17-5-2-6-18-15/h1-7,13H,9-10H2,(H,17,18,19)
InChIKeyOSJAFRKVVZOFSI-UHFFFAOYSA-N
XLogP1.28
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
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2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
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N-[1-(3-cyanobenzoyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110820488
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187438
3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile
CID 122251461
3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile
CID 163353351
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile (CID 121020949) is 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC(Nc3ncccn3)C2)c1.
What is the InChIKey of 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile?
The InChIKey is OSJAFRKVVZOFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c16-8-11-3-1-4-12(7-11)14(21)20-9-13(10-20)19-15-17-5-2-6-18-15/h1-7,13H,9-10H2,(H,17,18,19).
What are the key properties of 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile?
3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile has a molecular weight of 279.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 121020949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).