5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile

C16H17N7O3 — CID 133324945

IUPAC5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(Nc2ncc([N+](=O)[O-])c(N)n2)ccc1N1CCC(O)CC1
InChIInChI=1S/C16H17N7O3/c17-8-10-7-11(1-2-13(10)22-5-3-12(24)4-6-22)20-16-19-9-14(23(25)26)15(18)21-16/h1-2,7,9,12,24H,3-6H2,(H3,18,19,20,21)
InChIKeyCMCTZBHXMWJJFH-UHFFFAOYSA-N
MW355.36 g/mol
LogP1.54
Rot. Bonds4

About 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile

5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile (PubChem CID 133324945) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
PubChem CID133324945
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(Nc2ncc([N+](=O)[O-])c(N)n2)ccc1N1CCC(O)CC1
InChIInChI=1S/C16H17N7O3/c17-8-10-7-11(1-2-13(10)22-5-3-12(24)4-6-22)20-16-19-9-14(23(25)26)15(18)21-16/h1-2,7,9,12,24H,3-6H2,(H3,18,19,20,21)
InChIKeyCMCTZBHXMWJJFH-UHFFFAOYSA-N
XLogP1.54
TPSA154.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
6-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-ethyl-3,4-dihydroquinolin-2-one
CID 133459303
2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile
CID 133332520
2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
CID 133324868
2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
CID 133324873
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588113
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-fluoropyridine-4-carboxamide
CID 111485579
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 111755812
5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133403463
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
CID 111469512
2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine
CID 133406792

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The IUPAC name of 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile (CID 133324945) is 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile is N#Cc1cc(Nc2ncc([N+](=O)[O-])c(N)n2)ccc1N1CCC(O)CC1.
What is the InChIKey of 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The InChIKey is CMCTZBHXMWJJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3/c17-8-10-7-11(1-2-13(10)22-5-3-12(24)4-6-22)20-16-19-9-14(23(25)26)15(18)21-16/h1-2,7,9,12,24H,3-6H2,(H3,18,19,20,21).
What are the key properties of 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile has a molecular weight of 355.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 133324945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).