N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine

C15H13ClF3N5O3 — CID 23479619

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1N1CCOCC1
InChIInChI=1S/C15H13ClF3N5O3/c16-10-2-1-9(15(17,18)19)7-11(10)22-13-12(24(25)26)14(21-8-20-13)23-3-5-27-6-4-23/h1-2,7-8H,3-6H2,(H,20,21,22)
InChIKeyOWVDXGUOJZWAAR-UHFFFAOYSA-N
MW403.75 g/mol
LogP3.64
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine (PubChem CID 23479619) has the molecular formula C15H13ClF3N5O3 and a molecular weight of 403.75 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
PubChem CID23479619
Molecular FormulaC15H13ClF3N5O3
Molecular Weight403.75 g/mol
Exact Mass403.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1N1CCOCC1
InChIInChI=1S/C15H13ClF3N5O3/c16-10-2-1-9(15(17,18)19)7-11(10)22-13-12(24(25)26)14(21-8-20-13)23-3-5-27-6-4-23/h1-2,7-8H,3-6H2,(H,20,21,22)
InChIKeyOWVDXGUOJZWAAR-UHFFFAOYSA-N
XLogP3.64
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23479626
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 23479805
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3711625
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479681
N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23485006
ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23479646
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615
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
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine
CID 112857141

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine (CID 23479619) is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1N1CCOCC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The InChIKey is OWVDXGUOJZWAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O3/c16-10-2-1-9(15(17,18)19)7-11(10)22-13-12(24(25)26)14(21-8-20-13)23-3-5-27-6-4-23/h1-2,7-8H,3-6H2,(H,20,21,22).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine has a molecular weight of 403.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).