6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine

C18H12Cl2F3N5O2 — CID 23479598

IUPAC6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H12Cl2F3N5O2/c1-9-2-4-11(7-13(9)20)26-16-15(28(29)30)17(25-8-24-16)27-14-6-10(18(21,22)23)3-5-12(14)19/h2-8H,1H3,(H2,24,25,26,27)
InChIKeyMSAILXOPZCQGPB-UHFFFAOYSA-N
MW458.23 g/mol
LogP6.51
Rot. Bonds5

About 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine

6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23479598) has the molecular formula C18H12Cl2F3N5O2 and a molecular weight of 458.23 g/mol. Its IUPAC name is 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23479598
Molecular FormulaC18H12Cl2F3N5O2
Molecular Weight458.23 g/mol
Exact Mass457.03
IUPAC Name6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H12Cl2F3N5O2/c1-9-2-4-11(7-13(9)20)26-16-15(28(29)30)17(25-8-24-16)27-14-6-10(18(21,22)23)3-5-12(14)19/h2-8H,1H3,(H2,24,25,26,27)
InChIKeyMSAILXOPZCQGPB-UHFFFAOYSA-N
XLogP6.51
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.23
LogP ≤ 56.51
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-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479602
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23486003
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479681
N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 23479719
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479098
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine (CID 23479598) is 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is MSAILXOPZCQGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N5O2/c1-9-2-4-11(7-13(9)20)26-16-15(28(29)30)17(25-8-24-16)27-14-6-10(18(21,22)23)3-5-12(14)19/h2-8H,1H3,(H2,24,25,26,27).
What are the key properties of 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 458.23 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23479598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).