6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine

C17H13N7O6 — CID 3122463

IUPAC6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1nc(Nc2cccc([N+](=O)[O-])c2)nc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O6/c1-10-15(24(29)30)16(19-11-4-2-6-13(8-11)22(25)26)21-17(18-10)20-12-5-3-7-14(9-12)23(27)28/h2-9H,1H3,(H2,18,19,20,21)
InChIKeyMROXKTQIONINEZ-UHFFFAOYSA-N
MW411.33 g/mol
LogP4.00
Rot. Bonds7

About 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine

6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 3122463) has the molecular formula C17H13N7O6 and a molecular weight of 411.33 g/mol. Its IUPAC name is 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID3122463
Molecular FormulaC17H13N7O6
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC Name6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1nc(Nc2cccc([N+](=O)[O-])c2)nc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O6/c1-10-15(24(29)30)16(19-11-4-2-6-13(8-11)22(25)26)21-17(18-10)20-12-5-3-7-14(9-12)23(27)28/h2-9H,1H3,(H2,18,19,20,21)
InChIKeyMROXKTQIONINEZ-UHFFFAOYSA-N
XLogP4.00
TPSA179.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine (CID 3122463) is 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine is Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is MROXKTQIONINEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O6/c1-10-15(24(29)30)16(19-11-4-2-6-13(8-11)22(25)26)21-17(18-10)20-12-5-3-7-14(9-12)23(27)28/h2-9H,1H3,(H2,18,19,20,21).
What are the key properties of 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine?
6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 411.33 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-2-N,4-N-bis(3-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 3122463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).