N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

C15H18N4O4 — CID 22526563

IUPACN-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCOCCCNc1ncnc(Oc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O4/c1-11-4-6-12(7-5-11)23-15-13(19(20)21)14(17-10-18-15)16-8-3-9-22-2/h4-7,10H,3,8-9H2,1-2H3,(H,16,17,18)
InChIKeyYYDYDOHGEWEGKN-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.93
Rot. Bonds8

About N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22526563) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22526563
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCOCCCNc1ncnc(Oc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O4/c1-11-4-6-12(7-5-11)23-15-13(19(20)21)14(17-10-18-15)16-8-3-9-22-2/h4-7,10H,3,8-9H2,1-2H3,(H,16,17,18)
InChIKeyYYDYDOHGEWEGKN-UHFFFAOYSA-N
XLogP2.93
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
N-(2-methoxyethyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22534878
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494602
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538985
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (CID 22526563) is N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is COCCCNc1ncnc(Oc2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is YYDYDOHGEWEGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-11-4-6-12(7-5-11)23-15-13(19(20)21)14(17-10-18-15)16-8-3-9-22-2/h4-7,10H,3,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 318.33 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22526563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).