N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide

C16H19N5O4 — CID 58748714

IUPACN-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H19N5O4/c1-11(2)20(7-8-22)15(23)12-3-5-13(6-4-12)19-16-17-9-14(10-18-16)21(24)25/h3-6,9-11,22H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyMMCNHIVAUYBGSE-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.97
Rot. Bonds7

About N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide

N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide (PubChem CID 58748714) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide
PubChem CID58748714
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC NameN-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H19N5O4/c1-11(2)20(7-8-22)15(23)12-3-5-13(6-4-12)19-16-17-9-14(10-18-16)21(24)25/h3-6,9-11,22H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyMMCNHIVAUYBGSE-UHFFFAOYSA-N
XLogP1.97
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-N-propan-2-ylbenzamide
CID 43573013
N,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide
CID 133467286
N-(2-hydroxyethyl)-4-(methanesulfonamido)-N-propan-2-ylbenzamide
CID 43573520
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
6-bromo-N-(2-hydroxyethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 66465068
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
N-(4-butylphenyl)-5-nitropyrimidin-2-amine
CID 133466896
N-(2-hydroxyethyl)-4-phenyl-N-propan-2-ylbenzamide
CID 43573527
2-[2-hydroxyethyl(propan-2-yl)amino]-N-(4-nitrophenyl)acetamide
CID 60691484
3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 61147349
N-(3-hydroxypropyl)-4-(methanesulfonamido)-N-propan-2-ylbenzamide
CID 61038554
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide (CID 58748714) is N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide is CC(C)N(CCO)C(=O)c1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide?
The InChIKey is MMCNHIVAUYBGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-11(2)20(7-8-22)15(23)12-3-5-13(6-4-12)19-16-17-9-14(10-18-16)21(24)25/h3-6,9-11,22H,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide?
N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide has a molecular weight of 345.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 58748714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).