4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine

C13H13ClN4O3 — CID 80880446

IUPAC4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
SMILESCCNc1ncc(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN4O3/c1-3-15-13-16-7-8(2)12(17-13)21-11-6-9(14)4-5-10(11)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeySZODZXCPURKHAF-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.57
Rot. Bonds5

About 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine

4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine (PubChem CID 80880446) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
PubChem CID80880446
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
SMILESCCNc1ncc(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN4O3/c1-3-15-13-16-7-8(2)12(17-13)21-11-6-9(14)4-5-10(11)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeySZODZXCPURKHAF-UHFFFAOYSA-N
XLogP3.57
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.57
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'}

Analyze 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-5-methyl-4-(5-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80879033
4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80873875
5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80872739
6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
CID 80872389
4-(2-chlorophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80864516
N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875908
5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875914
4-(4-ethyl-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80871267
5-chloro-4-(2,4-dichlorophenoxy)-N-ethylpyrimidin-2-amine
CID 80869450
6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine
CID 80991124
N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine
CID 80878989
N-ethyl-5-methyl-4-(2,3,5-trimethylphenoxy)pyrimidin-2-amine
CID 80881682

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine (CID 80880446) is 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine is CCNc1ncc(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine?
The InChIKey is SZODZXCPURKHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-3-15-13-16-7-8(2)12(17-13)21-11-6-9(14)4-5-10(11)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine?
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine has a molecular weight of 308.73 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine is sourced from PubChem (CID 80880446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).