4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine

C16H21N5O3 — CID 23482867

IUPAC4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccc(Nc2ncnc(NCCCOC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H21N5O3/c1-3-12-5-7-13(8-6-12)20-16-14(21(22)23)15(18-11-19-16)17-9-4-10-24-2/h5-8,11H,3-4,9-10H2,1-2H3,(H2,17,18,19,20)
InChIKeyYDSYKGOELXJVEF-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.14
Rot. Bonds9

About 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine

4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23482867) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23482867
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccc(Nc2ncnc(NCCCOC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H21N5O3/c1-3-12-5-7-13(8-6-12)20-16-14(21(22)23)15(18-11-19-16)17-9-4-10-24-2/h5-8,11H,3-4,9-10H2,1-2H3,(H2,17,18,19,20)
InChIKeyYDSYKGOELXJVEF-UHFFFAOYSA-N
XLogP3.14
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

N-(3-methoxypropyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526474
ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528930
4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494602
6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22526508
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23482817
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23485888
4-N-(2-ethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572
4-N-(2,4-difluorophenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482985

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine (CID 23482867) is 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine is CCc1ccc(Nc2ncnc(NCCCOC)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is YDSYKGOELXJVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-3-12-5-7-13(8-6-12)20-16-14(21(22)23)15(18-11-19-16)17-9-4-10-24-2/h5-8,11H,3-4,9-10H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 331.38 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).