2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde

C15H12ClF3N4O2 — CID 58119184

IUPAC2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde
SMILESNc1nc(Cl)c(C=O)c(NCC(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H12ClF3N4O2/c16-12-11(7-24)13(23-14(20)22-12)21-6-10(25)5-8-2-1-3-9(4-8)15(17,18)19/h1-4,7H,5-6H2,(H3,20,21,22,23)
InChIKeyPIMFXHADRFMEJS-UHFFFAOYSA-N
MW372.73 g/mol
LogP2.77
Rot. Bonds6

About 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde

2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde (PubChem CID 58119184) has the molecular formula C15H12ClF3N4O2 and a molecular weight of 372.73 g/mol. Its IUPAC name is 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde
PubChem CID58119184
Molecular FormulaC15H12ClF3N4O2
Molecular Weight372.73 g/mol
Exact Mass372.06
IUPAC Name2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde
SMILESNc1nc(Cl)c(C=O)c(NCC(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H12ClF3N4O2/c16-12-11(7-24)13(23-14(20)22-12)21-6-10(25)5-8-2-1-3-9(4-8)15(17,18)19/h1-4,7H,5-6H2,(H3,20,21,22,23)
InChIKeyPIMFXHADRFMEJS-UHFFFAOYSA-N
XLogP2.77
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde (CID 58119184) is 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde is Nc1nc(Cl)c(C=O)c(NCC(=O)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde?
The InChIKey is PIMFXHADRFMEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O2/c16-12-11(7-24)13(23-14(20)22-12)21-6-10(25)5-8-2-1-3-9(4-8)15(17,18)19/h1-4,7H,5-6H2,(H3,20,21,22,23).
What are the key properties of 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde?
2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde has a molecular weight of 372.73 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 58119184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).