N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide

C15H17N5O3 — CID 133467286

IUPACN,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H17N5O3/c1-3-19(4-2)14(21)11-5-7-12(8-6-11)18-15-16-9-13(10-17-15)20(22)23/h5-10H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyWEWMNKZOXVTZQX-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.61
Rot. Bonds6

About N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide

N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide (PubChem CID 133467286) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide
PubChem CID133467286
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC NameN,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H17N5O3/c1-3-19(4-2)14(21)11-5-7-12(8-6-11)18-15-16-9-13(10-17-15)20(22)23/h5-10H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyWEWMNKZOXVTZQX-UHFFFAOYSA-N
XLogP2.61
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide
CID 58748714
N-(4-butylphenyl)-5-nitropyrimidin-2-amine
CID 133466896
N,N-diethyl-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109262395
2-(4-cyanoanilino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262455
2-(3,4-dichloroanilino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262443
2-(3,5-dichloroanilino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262446
2-(3,4-difluoroanilino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262459
N,N-diethyl-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109262419
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
6-[4-(diethylamino)anilino]-N,N-diethylpyridine-3-carboxamide
CID 109160758
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262433
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide?
The IUPAC name of N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide (CID 133467286) is N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide is CCN(CC)C(=O)c1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide?
The InChIKey is WEWMNKZOXVTZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-3-19(4-2)14(21)11-5-7-12(8-6-11)18-15-16-9-13(10-17-15)20(22)23/h5-10H,3-4H2,1-2H3,(H,16,17,18).
What are the key properties of N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide?
N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide has a molecular weight of 315.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 133467286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).