5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine

C11H11N5O2 — CID 14999830

IUPAC5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc([N+](=O)[O-])cc2)c(N)n1
InChIInChI=1S/C11H11N5O2/c12-10-8(6-14-11(13)15-10)5-7-1-3-9(4-2-7)16(17)18/h1-4,6H,5H2,(H4,12,13,14,15)
InChIKeyAIZLSGCCJQCUJL-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.14
Rot. Bonds3

About 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine

5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 14999830) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID14999830
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc([N+](=O)[O-])cc2)c(N)n1
InChIInChI=1S/C11H11N5O2/c12-10-8(6-14-11(13)15-10)5-7-1-3-9(4-2-7)16(17)18/h1-4,6H,5H2,(H4,12,13,14,15)
InChIKeyAIZLSGCCJQCUJL-UHFFFAOYSA-N
XLogP1.14
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.14
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

4-Phenylpyrimidine
CID 18923
2-Amino-4-phenylpyrimidine
CID 598777
5-Phenyl-2,4-pyrimidinediamine
CID 134761
2-Benzylamino-5-nitropyridine
CID 261542
5-Methyl-4-phenylpyrimidin-2-amine
CID 317238
6-Ethyl-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11337482
2,4-Diamino-5-benzylpyrimidine
CID 81752
4-Methyl-2-[(4-nitrobenzyl)sulfanyl]pyrimidine
CID 3474733
6-(2,3-Dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 4438424
2,5-Bis(4-aminophenyl)-pyrimidine
CID 652390
BW 49-371
CID 134619
5-Phenylpyrimidin-4-amine
CID 233337

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine (CID 14999830) is 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine is Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)c(N)n1.
What is the InChIKey of 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is AIZLSGCCJQCUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-10-8(6-14-11(13)15-10)5-7-1-3-9(4-2-7)16(17)18/h1-4,6H,5H2,(H4,12,13,14,15).
What are the key properties of 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine?
5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 245.24 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 14999830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).