5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine

C12H11ClN4O3 — CID 80871950

IUPAC5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(Oc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C12H11ClN4O3/c1-7-5-8(3-4-10(7)17(18)19)20-11-9(13)6-15-12(14-2)16-11/h3-6H,1-2H3,(H,14,15,16)
InChIKeyFCPBYIYAYYZYFU-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.18
Rot. Bonds4

About 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine

5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine (PubChem CID 80871950) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
PubChem CID80871950
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(Oc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C12H11ClN4O3/c1-7-5-8(3-4-10(7)17(18)19)20-11-9(13)6-15-12(14-2)16-11/h3-6H,1-2H3,(H,14,15,16)
InChIKeyFCPBYIYAYYZYFU-UHFFFAOYSA-N
XLogP3.18
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.18
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

5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80875623
4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine
CID 80870763
4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80873875
5-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)-N-methylpyrimidin-2-amine
CID 80881424
4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883706
5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80872739
[5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80911443
5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine
CID 80880698
5-chloro-N-ethyl-4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80871947
5-chloro-4-(2-fluoro-5-methylphenoxy)-N-methylpyrimidin-2-amine
CID 80877850
5-chloro-4-(4-methoxy-3-nitrophenoxy)pyrimidin-2-amine
CID 103202398
2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine
CID 62858305

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine (CID 80871950) is 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine is CNc1ncc(Cl)c(Oc2ccc([N+](=O)[O-])c(C)c2)n1.
What is the InChIKey of 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine?
The InChIKey is FCPBYIYAYYZYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7-5-8(3-4-10(7)17(18)19)20-11-9(13)6-15-12(14-2)16-11/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine?
5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine has a molecular weight of 294.70 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine is sourced from PubChem (CID 80871950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).