2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide

C13H12ClN5O3 — CID 122298152

IUPAC2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide
SMILESCN(C)c1ncc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C13H12ClN5O3/c1-18(2)13-15-6-8(7-16-13)17-12(20)10-4-3-9(19(21)22)5-11(10)14/h3-7H,1-2H3,(H,17,20)
InChIKeyNDGMTACQKPVFBX-UHFFFAOYSA-N
MW321.72 g/mol
LogP2.36
Rot. Bonds4

About 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide

2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide (PubChem CID 122298152) has the molecular formula C13H12ClN5O3 and a molecular weight of 321.72 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide
PubChem CID122298152
Molecular FormulaC13H12ClN5O3
Molecular Weight321.72 g/mol
Exact Mass321.06
IUPAC Name2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide
SMILESCN(C)c1ncc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C13H12ClN5O3/c1-18(2)13-15-6-8(7-16-13)17-12(20)10-4-3-9(19(21)22)5-11(10)14/h3-7H,1-2H3,(H,17,20)
InChIKeyNDGMTACQKPVFBX-UHFFFAOYSA-N
XLogP2.36
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.36
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

2-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 26515816
2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide
CID 122299952
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
2-chloro-4-nitro-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 51319265
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
2-chloro-N-(4-methyl-2-pyridinyl)-4-nitrobenzamide
CID 4234801
N-(5-bromo-4-methyl-2-pyridinyl)-2-chloro-4-nitrobenzamide
CID 79735970

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide (CID 122298152) is 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide is CN(C)c1ncc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide?
The InChIKey is NDGMTACQKPVFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3/c1-18(2)13-15-6-8(7-16-13)17-12(20)10-4-3-9(19(21)22)5-11(10)14/h3-7H,1-2H3,(H,17,20).
What are the key properties of 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide?
2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide has a molecular weight of 321.72 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 122298152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).