2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol

C19H17N5O7 — CID 71322830

IUPAC2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol
SMILESCc1nc(C)c(-c2ccccc2)c(C)n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2.C6H3N3O7/c1-9-13(10(2)15-11(3)14-9)12-7-5-4-6-8-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-8H,1-3H3;1-2,10H
InChIKeyKYCHVYAUCIQPDS-UHFFFAOYSA-N
MW427.37 g/mol
LogP4.19
Rot. Bonds4

About 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol

2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol (PubChem CID 71322830) has the molecular formula C19H17N5O7 and a molecular weight of 427.37 g/mol. Its IUPAC name is 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol
PubChem CID71322830
Molecular FormulaC19H17N5O7
Molecular Weight427.37 g/mol
Exact Mass427.11
IUPAC Name2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol
SMILESCc1nc(C)c(-c2ccccc2)c(C)n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2.C6H3N3O7/c1-9-13(10(2)15-11(3)14-9)12-7-5-4-6-8-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-8H,1-3H3;1-2,10H
InChIKeyKYCHVYAUCIQPDS-UHFFFAOYSA-N
XLogP4.19
TPSA175.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol?
The IUPAC name of 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol (CID 71322830) is 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol.
What is the SMILES notation for 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol?
The canonical SMILES for 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol is Cc1nc(C)c(-c2ccccc2)c(C)n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol?
The InChIKey is KYCHVYAUCIQPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C6H3N3O7/c1-9-13(10(2)15-11(3)14-9)12-7-5-4-6-8-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-8H,1-3H3;1-2,10H.
What are the key properties of 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol?
2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol has a molecular weight of 427.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-5-phenylpyrimidine;2,4,6-trinitrophenol is sourced from PubChem (CID 71322830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).