4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde

C8H7ClF3N3O — CID 66368605

IUPAC4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCC(F)(F)F
InChIInChI=1S/C8H7ClF3N3O/c9-6-5(3-16)7(15-4-14-6)13-2-1-8(10,11)12/h3-4H,1-2H2,(H,13,14,15)
InChIKeyKGAOPTUEDYYASB-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.31
Rot. Bonds4

About 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde (PubChem CID 66368605) has the molecular formula C8H7ClF3N3O and a molecular weight of 253.61 g/mol. Its IUPAC name is 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde
PubChem CID66368605
Molecular FormulaC8H7ClF3N3O
Molecular Weight253.61 g/mol
Exact Mass253.02
IUPAC Name4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCC(F)(F)F
InChIInChI=1S/C8H7ClF3N3O/c9-6-5(3-16)7(15-4-14-6)13-2-1-8(10,11)12/h3-4H,1-2H2,(H,13,14,15)
InChIKeyKGAOPTUEDYYASB-UHFFFAOYSA-N
XLogP2.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde (CID 66368605) is 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCCC(F)(F)F.
What is the InChIKey of 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde?
The InChIKey is KGAOPTUEDYYASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N3O/c9-6-5(3-16)7(15-4-14-6)13-2-1-8(10,11)12/h3-4H,1-2H2,(H,13,14,15).
What are the key properties of 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde has a molecular weight of 253.61 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,3,3-trifluoropropylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66368605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).