2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine

C12H10ClN3O2 — CID 161470493

IUPAC2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
SMILESCc1cnc(Cl)nc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O2/c1-8-7-14-12(13)15-11(8)6-9-3-2-4-10(5-9)16(17)18/h2-5,7H,6H2,1H3
InChIKeyWDAAQKUGFPGUGD-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.94
Rot. Bonds3

About 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine

2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine (PubChem CID 161470493) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
PubChem CID161470493
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
SMILESCc1cnc(Cl)nc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O2/c1-8-7-14-12(13)15-11(8)6-9-3-2-4-10(5-9)16(17)18/h2-5,7H,6H2,1H3
InChIKeyWDAAQKUGFPGUGD-UHFFFAOYSA-N
XLogP2.94
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-tert-butylphenyl)methyl]-2-chloro-5-methylpyrimidine
CID 152896608
2-chloro-4-[(3-nitrophenyl)methyl]quinazoline
CID 88939561
2-chloro-5-methyl-4-(3-nitrophenoxy)pyrimidine
CID 79076239
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
2-chloro-5-methyl-8-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-7-one
CID 142304219
2-(chloromethyl)-6-methyl-3-[(3-nitrophenyl)methoxy]pyridine
CID 79169537
N-(2,5-dimethyl-4-pyridinyl)-2-(3-nitrophenyl)acetamide
CID 71912285
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol
CID 135703718
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine?
The IUPAC name of 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine (CID 161470493) is 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine.
What is the SMILES notation for 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine?
The canonical SMILES for 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine is Cc1cnc(Cl)nc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine?
The InChIKey is WDAAQKUGFPGUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-8-7-14-12(13)15-11(8)6-9-3-2-4-10(5-9)16(17)18/h2-5,7H,6H2,1H3.
What are the key properties of 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine?
2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine has a molecular weight of 263.68 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine is sourced from PubChem (CID 161470493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).