N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine

C14H16N4O3 — CID 22532428

IUPACN-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O3/c1-9(2)21-14-12(18(19)20)13(15-8-16-14)17-11-6-4-5-10(3)7-11/h4-9H,1-3H3,(H,15,16,17)
InChIKeyMLJWNKCZAGWNKH-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.22
Rot. Bonds5

About N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine

N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 22532428) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
PubChem CID22532428
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O3/c1-9(2)21-14-12(18(19)20)13(15-8-16-14)17-11-6-4-5-10(3)7-11/h4-9H,1-3H3,(H,15,16,17)
InChIKeyMLJWNKCZAGWNKH-UHFFFAOYSA-N
XLogP3.22
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.22
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'}

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Related Compounds

6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22533101
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 23485135
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314
6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine
CID 22534352
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487609
2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22533848

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The IUPAC name of N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine (CID 22532428) is N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine.
What is the SMILES notation for N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The canonical SMILES for N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine is Cc1cccc(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The InChIKey is MLJWNKCZAGWNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9(2)21-14-12(18(19)20)13(15-8-16-14)17-11-6-4-5-10(3)7-11/h4-9H,1-3H3,(H,15,16,17).
What are the key properties of N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine has a molecular weight of 288.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 22532428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).