4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine

C12H13N5O2 — CID 21077398

IUPAC4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccccc2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-8-5-3-4-6-9(8)15-12-14-7-10(17(18)19)11(13-2)16-12/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyCMPNKLOSDKSBOX-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.48
Rot. Bonds4

About 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine

4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 21077398) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID21077398
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccccc2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-8-5-3-4-6-9(8)15-12-14-7-10(17(18)19)11(13-2)16-12/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyCMPNKLOSDKSBOX-UHFFFAOYSA-N
XLogP2.48
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine (CID 21077398) is 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine is CNc1nc(Nc2ccccc2C)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is CMPNKLOSDKSBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-8-5-3-4-6-9(8)15-12-14-7-10(17(18)19)11(13-2)16-12/h3-7H,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine?
4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 259.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21077398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).