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

C14H18N6O3 — CID 3813865

IUPAC4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C14H18N6O3/c1-23-8-7-16-14-18-12(15)11(20(21)22)13(19-14)17-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H4,15,16,17,18,19)
InChIKeyGHESIEOXDYPDSC-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.64
Rot. Bonds8

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

4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3813865) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3813865
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C14H18N6O3/c1-23-8-7-16-14-18-12(15)11(20(21)22)13(19-14)17-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H4,15,16,17,18,19)
InChIKeyGHESIEOXDYPDSC-UHFFFAOYSA-N
XLogP1.64
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.64
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

2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3301535
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
2-[[6-Amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3426487
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3437523
2-[[6-Amino-2-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3607003
2-[[6-Amino-2-(3-methylanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
CID 3709524
2-N-methyl-6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3727069
N4-(3-fluorophenyl)-N2-[3-(4-morpholinyl)propyl]-5-nitropyrimidine-2,4,6-triamine
CID 3732306
6-(2,6-dimethylmorpholin-4-yl)-N~2~-methyl-5-nitro-N~2~-phenylpyrimidine-2,4-diamine
CID 3734028
2-[[6-Amino-5-nitro-2-(phenethylamino)pyrimidin-4-yl]amino]ethanol
CID 3785358
2-[[6-Amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 3788979
N~4~-benzyl-5-nitro-N~2~-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 3812374

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3813865) is 4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine is COCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is GHESIEOXDYPDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-23-8-7-16-14-18-12(15)11(20(21)22)13(19-14)17-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H4,15,16,17,18,19).
What are the key properties of 4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 318.34 g/mol, XLogP of 1.64, 8 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-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3813865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).