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

C15H16ClN5O3 — CID 122354201

IUPAC2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide
SMILESCc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc(N(C)C)n1
InChIInChI=1S/C15H16ClN5O3/c1-9-6-10(19-15(18-9)20(2)3)8-17-14(22)12-5-4-11(21(23)24)7-13(12)16/h4-7H,8H2,1-3H3,(H,17,22)
InChIKeyGHJNLAJTKNWVJA-UHFFFAOYSA-N
MW349.78 g/mol
LogP2.34
Rot. Bonds5

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

2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide (PubChem CID 122354201) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide
PubChem CID122354201
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide
SMILESCc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc(N(C)C)n1
InChIInChI=1S/C15H16ClN5O3/c1-9-6-10(19-15(18-9)20(2)3)8-17-14(22)12-5-4-11(21(23)24)7-13(12)16/h4-7H,8H2,1-3H3,(H,17,22)
InChIKeyGHJNLAJTKNWVJA-UHFFFAOYSA-N
XLogP2.34
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.34
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)-6-methylpyrimidin-4-yl]methyl]benzamide
CID 91967581
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346153
2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-6-fluorobenzamide
CID 72718413
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide
CID 38163378
2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide
CID 122298152
2-chloro-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzamide
CID 63372813
2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
CID 121122574
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 104928075
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide (CID 122354201) is 2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide is Cc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc(N(C)C)n1.
What is the InChIKey of 2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide?
The InChIKey is GHJNLAJTKNWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-9-6-10(19-15(18-9)20(2)3)8-17-14(22)12-5-4-11(21(23)24)7-13(12)16/h4-7H,8H2,1-3H3,(H,17,22).
What are the key properties of 2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide?
2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide has a molecular weight of 349.78 g/mol, XLogP of 2.34, 5 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)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 122354201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).