2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

C22H18Cl2F3N9O4 — CID 90723979

IUPAC2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCc1nc(Cl)nc(Cl)c1[N+](=O)[O-].Cc1nc(NCc2ccc(C(F)(F)F)cc2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N6O2.C5H3Cl2N3O2/c1-10-14(26(27)28)15(25-8-7-21-11(25)2)24-16(23-10)22-9-12-3-5-13(6-4-12)17(18,19)20;1-2-3(10(11)12)4(6)9-5(7)8-2/h3-8H,9H2,1-2H3,(H,22,23,24);1H3
InChIKeyOZCYOGFUJGFHCP-UHFFFAOYSA-N
MW600.35 g/mol
LogP5.82
Rot. Bonds6

About 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 90723979) has the molecular formula C22H18Cl2F3N9O4 and a molecular weight of 600.35 g/mol. Its IUPAC name is 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID90723979
Molecular FormulaC22H18Cl2F3N9O4
Molecular Weight600.35 g/mol
Exact Mass599.08
IUPAC Name2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCc1nc(Cl)nc(Cl)c1[N+](=O)[O-].Cc1nc(NCc2ccc(C(F)(F)F)cc2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N6O2.C5H3Cl2N3O2/c1-10-14(26(27)28)15(25-8-7-21-11(25)2)24-16(23-10)22-9-12-3-5-13(6-4-12)17(18,19)20;1-2-3(10(11)12)4(6)9-5(7)8-2/h3-8H,9H2,1-2H3,(H,22,23,24);1H3
InChIKeyOZCYOGFUJGFHCP-UHFFFAOYSA-N
XLogP5.82
TPSA167.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.35
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine
CID 9957049
Chir-98023
CID 9847557
6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 53396311
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 22142505
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 22142614
Benzyl-methyl-[4-methyl-6-(2-methyl-imidazol-1-yl)-5-nitro-pyrimidin-2-yl]-amine
CID 488920
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 9865297
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(o-tolylmethyl)pyrimidin-2-amine
CID 16728877
4-methyl-6-(2-methylimidazol-1-yl)-N-(m-tolylmethyl)-5-nitro-pyrimidin-2-amine
CID 16728878
N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728880
N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728881
N-[(3-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728882

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 90723979) is 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is Cc1nc(Cl)nc(Cl)c1[N+](=O)[O-].Cc1nc(NCc2ccc(C(F)(F)F)cc2)nc(-n2ccnc2C)c1[N+](=O)[O-].
What is the InChIKey of 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is OZCYOGFUJGFHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2.C5H3Cl2N3O2/c1-10-14(26(27)28)15(25-8-7-21-11(25)2)24-16(23-10)22-9-12-3-5-13(6-4-12)17(18,19)20;1-2-3(10(11)12)4(6)9-5(7)8-2/h3-8H,9H2,1-2H3,(H,22,23,24);1H3.
What are the key properties of 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 600.35 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-methyl-5-nitropyrimidine;4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 90723979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).