N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine

C19H17ClN4O3 — CID 23478082

IUPACN-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClN4O3/c1-13-10-15(8-9-16(13)20)27-19-17(24(25)26)18(21-12-22-19)23(2)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
InChIKeyGSQLDMGCSKBAQF-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.78
Rot. Bonds6

About N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine

N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 23478082) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
PubChem CID23478082
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC NameN-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClN4O3/c1-13-10-15(8-9-16(13)20)27-19-17(24(25)26)18(21-12-22-19)23(2)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
InChIKeyGSQLDMGCSKBAQF-UHFFFAOYSA-N
XLogP4.78
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.78
H-Bond Donors ≤ 50
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

N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23477946
N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23478068
6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 22527047
6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23477965
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484289
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531604
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine (CID 23478082) is N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine is Cc1cc(Oc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is GSQLDMGCSKBAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-13-10-15(8-9-16(13)20)27-19-17(24(25)26)18(21-12-22-19)23(2)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3.
What are the key properties of N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 384.82 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23478082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).