N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide

C16H15N5O — CID 122590469

IUPACN-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2ncc(-c3ccccc3)cn2)C1
InChIInChI=1S/C16H15N5O/c17-11-21-7-6-14(10-21)20-16(22)15-18-8-13(9-19-15)12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10H2,(H,20,22)
InChIKeyQEHDEJVTUAFCHT-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.43
Rot. Bonds3

About N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide

N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide (PubChem CID 122590469) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
PubChem CID122590469
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2ncc(-c3ccccc3)cn2)C1
InChIInChI=1S/C16H15N5O/c17-11-21-7-6-14(10-21)20-16(22)15-18-8-13(9-19-15)12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10H2,(H,20,22)
InChIKeyQEHDEJVTUAFCHT-UHFFFAOYSA-N
XLogP1.43
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-[(5-phenylpyrimidine-2-carbonyl)amino]pyrrolidine-1-carboxylic acid
CID 122590614
(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile
CID 159127690
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
CID 175084708
N-(1-cyanopyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 134363588
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-pyridin-2-ylpyridine-2-carboxamide
CID 122590587
N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide
CID 158611434
N-(1-cyanopyrrolidin-3-yl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 122590667
(1-cyanopyrrolidin-3-yl)carbamic acid
CID 91325257
2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
CID 155229705
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-phenylpyrrolidine-1-carboxamide
CID 122590666

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide (CID 122590469) is N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide is N#CN1CCC(NC(=O)c2ncc(-c3ccccc3)cn2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide?
The InChIKey is QEHDEJVTUAFCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c17-11-21-7-6-14(10-21)20-16(22)15-18-8-13(9-19-15)12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10H2,(H,20,22).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide?
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide has a molecular weight of 293.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide is sourced from PubChem (CID 122590469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).