N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine

C17H14N4O4 — CID 57431458

IUPACN-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine
SMILESCOc1cccc(Nc2cc(Oc3ccc([N+](=O)[O-])cc3)ncn2)c1
InChIInChI=1S/C17H14N4O4/c1-24-15-4-2-3-12(9-15)20-16-10-17(19-11-18-16)25-14-7-5-13(6-8-14)21(22)23/h2-11H,1H3,(H,18,19,20)
InChIKeyVUMWEMYNYUFCLV-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.93
Rot. Bonds6

About N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine

N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine (PubChem CID 57431458) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine
PubChem CID57431458
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine
SMILESCOc1cccc(Nc2cc(Oc3ccc([N+](=O)[O-])cc3)ncn2)c1
InChIInChI=1S/C17H14N4O4/c1-24-15-4-2-3-12(9-15)20-16-10-17(19-11-18-16)25-14-7-5-13(6-8-14)21(22)23/h2-11H,1H3,(H,18,19,20)
InChIKeyVUMWEMYNYUFCLV-UHFFFAOYSA-N
XLogP3.93
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
[6-(3-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920516
tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate
CID 174638981
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
3-ethoxy-N-(4-nitrophenyl)aniline
CID 4763850
(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
CID 86189004
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625
1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea
CID 174514848
6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482431
4-N,4-N-diethyl-6-N-(3-methoxyphenyl)pyrimidine-4,6-diamine
CID 112863500

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine?
The IUPAC name of N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine (CID 57431458) is N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine?
The canonical SMILES for N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine is COc1cccc(Nc2cc(Oc3ccc([N+](=O)[O-])cc3)ncn2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine?
The InChIKey is VUMWEMYNYUFCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-24-15-4-2-3-12(9-15)20-16-10-17(19-11-18-16)25-14-7-5-13(6-8-14)21(22)23/h2-11H,1H3,(H,18,19,20).
What are the key properties of N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine?
N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine has a molecular weight of 338.32 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine is sourced from PubChem (CID 57431458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).