2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide

C17H18ClN5O3 — CID 122299952

IUPAC2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide
SMILESCC1CCN(c2ncc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cn2)CC1
InChIInChI=1S/C17H18ClN5O3/c1-11-4-6-22(7-5-11)17-19-9-12(10-20-17)21-16(24)14-3-2-13(23(25)26)8-15(14)18/h2-3,8-11H,4-7H2,1H3,(H,21,24)
InChIKeyKQZGAWNHMLOEBI-UHFFFAOYSA-N
MW375.82 g/mol
LogP3.53
Rot. Bonds4

About 2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide

2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide (PubChem CID 122299952) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide
PubChem CID122299952
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Name2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide
SMILESCC1CCN(c2ncc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cn2)CC1
InChIInChI=1S/C17H18ClN5O3/c1-11-4-6-22(7-5-11)17-19-9-12(10-20-17)21-16(24)14-3-2-13(23(25)26)8-15(14)18/h2-3,8-11H,4-7H2,1H3,(H,21,24)
InChIKeyKQZGAWNHMLOEBI-UHFFFAOYSA-N
XLogP3.53
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 53.53
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-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide
CID 122298152
2-chloro-4-nitro-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 51319265
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
2-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 26515816
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]pyridine-2-carboxamide
CID 122299599
2-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrobenzamide
CID 26862516
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
2-chloro-4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 21229733
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide (CID 122299952) is 2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide is CC1CCN(c2ncc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cn2)CC1.
What is the InChIKey of 2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide?
The InChIKey is KQZGAWNHMLOEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-11-4-6-22(7-5-11)17-19-9-12(10-20-17)21-16(24)14-3-2-13(23(25)26)8-15(14)18/h2-3,8-11H,4-7H2,1H3,(H,21,24).
What are the key properties of 2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide?
2-chloro-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide has a molecular weight of 375.82 g/mol, XLogP of 3.53, 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-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 122299952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).