N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine

C21H22N4O3 — CID 23477946

IUPACN-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
SMILESCC(C)c1ccc(Oc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O3/c1-15(2)17-9-11-18(12-10-17)28-21-19(25(26)27)20(22-14-23-21)24(3)13-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3
InChIKeyYBGPJCPMMFWGSD-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.94
Rot. Bonds7

About N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine

N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine (PubChem CID 23477946) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
PubChem CID23477946
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
SMILESCC(C)c1ccc(Oc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O3/c1-15(2)17-9-11-18(12-10-17)28-21-19(25(26)27)20(22-14-23-21)24(3)13-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3
InChIKeyYBGPJCPMMFWGSD-UHFFFAOYSA-N
XLogP4.94
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.94
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-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 23478082
N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23478068
N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23477965
N-benzyl-5-nitro-6-phenoxy-N-pyridin-2-ylpyrimidin-4-amine
CID 22537368
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
6-N-benzyl-4-N-ethyl-6-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23477888
N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23491811
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490772
4-N-benzyl-6-(4-ethylphenoxy)-4-N-methylpyrimidine-4,5-diamine
CID 22539683
6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 22527047
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
The IUPAC name of N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine (CID 23477946) is N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine is CC(C)c1ccc(Oc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
The InChIKey is YBGPJCPMMFWGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15(2)17-9-11-18(12-10-17)28-21-19(25(26)27)20(22-14-23-21)24(3)13-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3.
What are the key properties of N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine has a molecular weight of 378.43 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 23477946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).