4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine

C17H15N5O2 — CID 102172418

IUPAC4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C17H15N5O2/c23-22(24)15-12-19-17(20-14-9-5-2-6-10-14)21-16(15)18-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,18,19,20,21)
InChIKeyUSUOZDDROHUTAL-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.74
Rot. Bonds6

About 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine

4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 102172418) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
PubChem CID102172418
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C17H15N5O2/c23-22(24)15-12-19-17(20-14-9-5-2-6-10-14)21-16(15)18-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,18,19,20,21)
InChIKeyUSUOZDDROHUTAL-UHFFFAOYSA-N
XLogP3.74
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one
CID 154371838
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine
CID 121013586
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
CID 3615474
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 101423547
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784
[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90358710
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (CID 102172418) is 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(Nc2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is USUOZDDROHUTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c23-22(24)15-12-19-17(20-14-9-5-2-6-10-14)21-16(15)18-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,18,19,20,21).
What are the key properties of 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 321.34 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 102172418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).