2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde

C12H9F3N4O — CID 58259308

IUPAC2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(NCc2ccc(C(F)(F)F)nc2)nc1
InChIInChI=1S/C12H9F3N4O/c13-12(14,15)10-2-1-8(3-16-10)4-17-11-18-5-9(7-20)6-19-11/h1-3,5-7H,4H2,(H,17,18,19)
InChIKeySEQDBZYQUPRDRV-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.32
Rot. Bonds4

About 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde

2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde (PubChem CID 58259308) has the molecular formula C12H9F3N4O and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde
PubChem CID58259308
Molecular FormulaC12H9F3N4O
Molecular Weight282.22 g/mol
Exact Mass282.07
IUPAC Name2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(NCc2ccc(C(F)(F)F)nc2)nc1
InChIInChI=1S/C12H9F3N4O/c13-12(14,15)10-2-1-8(3-16-10)4-17-11-18-5-9(7-20)6-19-11/h1-3,5-7H,4H2,(H,17,18,19)
InChIKeySEQDBZYQUPRDRV-UHFFFAOYSA-N
XLogP2.32
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde
CID 88947185
1-[4-(trifluoromethyl)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanamine
CID 169111944
1,1-dideuterio-2,2-difluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 175089211
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid
CID 82795240
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine
CID 67198646
N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine
CID 175941233
1-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]cyclobutane-1-carboxylic acid
CID 166288554
2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde
CID 58259133
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile
CID 146650827

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde (CID 58259308) is 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde is O=Cc1cnc(NCc2ccc(C(F)(F)F)nc2)nc1.
What is the InChIKey of 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde?
The InChIKey is SEQDBZYQUPRDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O/c13-12(14,15)10-2-1-8(3-16-10)4-17-11-18-5-9(7-20)6-19-11/h1-3,5-7H,4H2,(H,17,18,19).
What are the key properties of 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde?
2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde has a molecular weight of 282.22 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 58259308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).