4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine

C19H20N6O2 — CID 3812374

IUPAC4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(NCCc2ccccc2)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O2/c20-17-16(25(26)27)18(22-13-15-9-5-2-6-10-15)24-19(23-17)21-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H4,20,21,22,23,24)
InChIKeyPRZUSXVVZLXRGX-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.23
Rot. Bonds8

About 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine

4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine (PubChem CID 3812374) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
PubChem CID3812374
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(NCCc2ccccc2)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O2/c20-17-16(25(26)27)18(22-13-15-9-5-2-6-10-15)24-19(23-17)21-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H4,20,21,22,23,24)
InChIKeyPRZUSXVVZLXRGX-UHFFFAOYSA-N
XLogP3.23
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methylbenzoprim
CID 72438
Ethylbenzoprim
CID 122668
6-Ethyl-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11337482
6-Ethyl-5-(4-{[(4-nitrophenyl)amino]methyl}phenyl)pyrimidine-2,4-diamine
CID 11646276
4-({[6-(Benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide
CID 46916277
6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3422288
2-[[6-Amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3426487
[4-Amino-5-nitro-6-(phenylamino)pyrimidin-2-yl]methylphenylamine
CID 3432411
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-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3778883
2-[[6-Amino-5-nitro-2-(phenethylamino)pyrimidin-4-yl]amino]ethanol
CID 3785358

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine (CID 3812374) is 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine is Nc1nc(NCCc2ccccc2)nc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine?
The InChIKey is PRZUSXVVZLXRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c20-17-16(25(26)27)18(22-13-15-9-5-2-6-10-15)24-19(23-17)21-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H4,20,21,22,23,24).
What are the key properties of 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine?
4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine has a molecular weight of 364.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 3812374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).