3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide

C19H18N6O3 — CID 140845822

IUPAC3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1ccnc(NCc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C19H18N6O3/c1-24(15-5-7-16(8-6-15)25(27)28)17-9-10-21-19(23-17)22-12-13-3-2-4-14(11-13)18(20)26/h2-11H,12H2,1H3,(H2,20,26)(H,21,22,23)
InChIKeyMRVXPJVNBJYYPX-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.86
Rot. Bonds7

About 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide

3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 140845822) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID140845822
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1ccnc(NCc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C19H18N6O3/c1-24(15-5-7-16(8-6-15)25(27)28)17-9-10-21-19(23-17)22-12-13-3-2-4-14(11-13)18(20)26/h2-11H,12H2,1H3,(H2,20,26)(H,21,22,23)
InChIKeyMRVXPJVNBJYYPX-UHFFFAOYSA-N
XLogP2.86
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.86
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

3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 10270685
3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide
CID 123957130
N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
CID 52679230
2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 116795542
3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide
CID 46405263
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
3-[(4-bromo-3-nitroanilino)methyl]benzamide
CID 79758727
3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzamide
CID 63277027
3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
3-[(2,4,6-trimethylanilino)methyl]benzamide
CID 63276989
3-[[(6-methoxy-3-pyridinyl)amino]methyl]benzamide
CID 28564635

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide (CID 140845822) is 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide is CN(c1ccc([N+](=O)[O-])cc1)c1ccnc(NCc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is MRVXPJVNBJYYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-24(15-5-7-16(8-6-15)25(27)28)17-9-10-21-19(23-17)22-12-13-3-2-4-14(11-13)18(20)26/h2-11H,12H2,1H3,(H2,20,26)(H,21,22,23).
What are the key properties of 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide?
3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 378.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 140845822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).