4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine

C15H20N6O3 — CID 3813019

IUPAC4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C15H20N6O3/c1-24-9-5-8-17-15-19-13(16)12(21(22)23)14(20-15)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H4,16,17,18,19,20)
InChIKeyJGKXJDKTQVVMSE-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.03
Rot. Bonds9

About 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine

4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3813019) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3813019
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C15H20N6O3/c1-24-9-5-8-17-15-19-13(16)12(21(22)23)14(20-15)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H4,16,17,18,19,20)
InChIKeyJGKXJDKTQVVMSE-UHFFFAOYSA-N
XLogP2.03
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4542983
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3764201
4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 3773330
4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494602
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium
CID 7461097
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 7519661
2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911702
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568
4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3918180

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine (CID 3813019) is 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine is COCCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is JGKXJDKTQVVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-24-9-5-8-17-15-19-13(16)12(21(22)23)14(20-15)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H4,16,17,18,19,20).
What are the key properties of 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 332.36 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3813019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).