N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

C16H20N4O3 — CID 23491811

IUPACN-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCCCCN(C)c1ncnc(Oc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-4-5-10-19(3)15-14(20(21)22)16(18-11-17-15)23-13-8-6-12(2)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyIGYUHZUSBCFCBW-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.72
Rot. Bonds7

About N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23491811) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23491811
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCCCCN(C)c1ncnc(Oc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-4-5-10-19(3)15-14(20(21)22)16(18-11-17-15)23-13-8-6-12(2)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyIGYUHZUSBCFCBW-UHFFFAOYSA-N
XLogP3.72
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.72
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

4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699
4-N-butyl-4-N-methyl-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23491754
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23477946
N-ethyl-6-(4-methoxyphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23477877
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 23479317
N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 23478082
6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
CID 23489696
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22526563

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (CID 23491811) is N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is CCCCN(C)c1ncnc(Oc2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is IGYUHZUSBCFCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-5-10-19(3)15-14(20(21)22)16(18-11-17-15)23-13-8-6-12(2)7-9-13/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 316.36 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).