6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

C18H21N7O3 — CID 23494729

IUPAC6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N7O3/c1-28-15-5-3-14(4-6-15)11-21-18-16(25(26)27)17(22-12-23-18)20-7-2-9-24-10-8-19-13-24/h3-6,8,10,12-13H,2,7,9,11H2,1H3,(H2,20,21,22,23)
InChIKeyFVZASTXDOSKKEL-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.70
Rot. Bonds10

About 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23494729) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23494729
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N7O3/c1-28-15-5-3-14(4-6-15)11-21-18-16(25(26)27)17(22-12-23-18)20-7-2-9-24-10-8-19-13-24/h3-6,8,10,12-13H,2,7,9,11H2,1H3,(H2,20,21,22,23)
InChIKeyFVZASTXDOSKKEL-UHFFFAOYSA-N
XLogP2.70
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538985
6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22538977
4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494602
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494617
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535496
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23494729) is 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is COc1ccc(CNc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is FVZASTXDOSKKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-28-15-5-3-14(4-6-15)11-21-18-16(25(26)27)17(22-12-23-18)20-7-2-9-24-10-8-19-13-24/h3-6,8,10,12-13H,2,7,9,11H2,1H3,(H2,20,21,22,23).
What are the key properties of 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 383.41 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).