N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide

C15H17N5O3 — CID 122322439

IUPACN-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide
SMILESCc1cc(N(C)C)nc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H17N5O3/c1-10-8-14(19(2)3)18-13(17-10)9-16-15(21)11-4-6-12(7-5-11)20(22)23/h4-8H,9H2,1-3H3,(H,16,21)
InChIKeyVFTOQLNCYNLQKR-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.69
Rot. Bonds5

About N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide

N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide (PubChem CID 122322439) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide
PubChem CID122322439
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC NameN-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide
SMILESCc1cc(N(C)C)nc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H17N5O3/c1-10-8-14(19(2)3)18-13(17-10)9-16-15(21)11-4-6-12(7-5-11)20(22)23/h4-8H,9H2,1-3H3,(H,16,21)
InChIKeyVFTOQLNCYNLQKR-UHFFFAOYSA-N
XLogP1.69
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.69
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

5-bromo-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]pyridine-3-carboxamide
CID 122322208
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-2-methoxybenzamide
CID 91966955
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 19294436
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
CID 19322650
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide
CID 122318432
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide
CID 90546827
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxybenzamide
CID 50947492
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-2-phenylbutanamide
CID 91966981
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 122322260
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide (CID 122322439) is N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide is Cc1cc(N(C)C)nc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide?
The InChIKey is VFTOQLNCYNLQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-10-8-14(19(2)3)18-13(17-10)9-16-15(21)11-4-6-12(7-5-11)20(22)23/h4-8H,9H2,1-3H3,(H,16,21).
What are the key properties of N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide?
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide has a molecular weight of 315.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 122322439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).