4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride

C13H12Cl2N3O3- — CID 53351995

IUPAC4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride
SMILESCOc1ccc(Cc2nc(C)cc(Cl)n2)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C13H12ClN3O3.ClH/c1-8-5-12(14)16-13(15-8)7-9-3-4-11(20-2)10(6-9)17(18)19;/h3-6H,7H2,1-2H3;1H/p-1
InChIKeySZJAZXRLIULCNE-UHFFFAOYSA-M
MW329.16 g/mol
LogP-0.05
Rot. Bonds4

About 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride

4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride (PubChem CID 53351995) has the molecular formula C13H12Cl2N3O3- and a molecular weight of 329.16 g/mol. Its IUPAC name is 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride.

Molecular Properties

Compound Name4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride
PubChem CID53351995
Molecular FormulaC13H12Cl2N3O3-
Molecular Weight329.16 g/mol
Exact Mass328.03
IUPAC Name4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride
SMILESCOc1ccc(Cc2nc(C)cc(Cl)n2)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C13H12ClN3O3.ClH/c1-8-5-12(14)16-13(15-8)7-9-3-4-11(20-2)10(6-9)17(18)19;/h3-6H,7H2,1-2H3;1H/p-1
InChIKeySZJAZXRLIULCNE-UHFFFAOYSA-M
XLogP-0.05
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
4-chloro-2-ethyl-6-(4-ethyl-2-nitrophenoxy)pyrimidine
CID 80938633
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-6-ethoxypyrimidine
CID 82169576
1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 166073909
2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine
CID 175764396
6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582118
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 43648184
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride?
The IUPAC name of 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride (CID 53351995) is 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride.
What is the SMILES notation for 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride?
The canonical SMILES for 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride is COc1ccc(Cc2nc(C)cc(Cl)n2)cc1[N+](=O)[O-].[Cl-].
What is the InChIKey of 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride?
The InChIKey is SZJAZXRLIULCNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12ClN3O3.ClH/c1-8-5-12(14)16-13(15-8)7-9-3-4-11(20-2)10(6-9)17(18)19;/h3-6H,7H2,1-2H3;1H/p-1.
What are the key properties of 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride?
4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride has a molecular weight of 329.16 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride is sourced from PubChem (CID 53351995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).