2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine

C13H13ClN4O2 — CID 106196949

IUPAC2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1cnc(Cl)nc1NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H13ClN4O2/c1-8-6-16-13(14)17-12(8)15-7-10-4-3-5-11(9(10)2)18(19)20/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyOXDGSHXLZRXJOV-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.27
Rot. Bonds4

About 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine

2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 106196949) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID106196949
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1cnc(Cl)nc1NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H13ClN4O2/c1-8-6-16-13(14)17-12(8)15-7-10-4-3-5-11(9(10)2)18(19)20/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyOXDGSHXLZRXJOV-UHFFFAOYSA-N
XLogP3.27
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine
CID 103111884
6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196938
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013
N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103111831
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
6-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyridin-2-amine
CID 103112015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine (CID 106196949) is 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine is Cc1cnc(Cl)nc1NCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is OXDGSHXLZRXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-8-6-16-13(14)17-12(8)15-7-10-4-3-5-11(9(10)2)18(19)20/h3-6H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 292.73 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 106196949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).