2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C11H6ClF3N4O3 — CID 89428713

IUPAC2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6ClF3N4O3/c12-10-16-5-8(19(20)21)9(18-10)17-6-1-3-7(4-2-6)22-11(13,14)15/h1-5H,(H,16,17,18)
InChIKeyRFJYQTWITLPVLF-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.68
Rot. Bonds4

About 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 89428713) has the molecular formula C11H6ClF3N4O3 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID89428713
Molecular FormulaC11H6ClF3N4O3
Molecular Weight334.64 g/mol
Exact Mass334.01
IUPAC Name2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6ClF3N4O3/c12-10-16-5-8(19(20)21)9(18-10)17-6-1-3-7(4-2-6)22-11(13,14)15/h1-5H,(H,16,17,18)
InChIKeyRFJYQTWITLPVLF-UHFFFAOYSA-N
XLogP3.68
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
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

5-bromo-2-chloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 79075532
[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
CID 174840132
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 178120441
2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione
CID 121400792
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 142478716
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 157386762
4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22538256
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22526735

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 89428713) is 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is RFJYQTWITLPVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N4O3/c12-10-16-5-8(19(20)21)9(18-10)17-6-1-3-7(4-2-6)22-11(13,14)15/h1-5H,(H,16,17,18).
What are the key properties of 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 334.64 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 89428713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).