N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine

C17H22N4O4 — CID 23490772

IUPACN-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
SMILESCOCC(C)Nc1ncnc(Oc2ccc(C(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c1-11(2)13-5-7-14(8-6-13)25-17-15(21(22)23)16(18-10-19-17)20-12(3)9-24-4/h5-8,10-12H,9H2,1-4H3,(H,18,19,20)
InChIKeySQCAIVADFAZMCT-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.75
Rot. Bonds8

About N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine

N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine (PubChem CID 23490772) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
PubChem CID23490772
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
SMILESCOCC(C)Nc1ncnc(Oc2ccc(C(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c1-11(2)13-5-7-14(8-6-13)25-17-15(21(22)23)16(18-10-19-17)20-12(3)9-24-4/h5-8,10-12H,9H2,1-4H3,(H,18,19,20)
InChIKeySQCAIVADFAZMCT-UHFFFAOYSA-N
XLogP3.75
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.75
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

N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538940
N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537387
N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490645
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23490659
N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538087
2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine
CID 23490652
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22526563
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 23490952
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
The IUPAC name of N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine (CID 23490772) is N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
The canonical SMILES for N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine is COCC(C)Nc1ncnc(Oc2ccc(C(C)C)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
The InChIKey is SQCAIVADFAZMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11(2)13-5-7-14(8-6-13)25-17-15(21(22)23)16(18-10-19-17)20-12(3)9-24-4/h5-8,10-12H,9H2,1-4H3,(H,18,19,20).
What are the key properties of N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine has a molecular weight of 346.39 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 23490772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).