3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal

C11H15ClFN3O — CID 123367991

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal
SMILESCC(C)(C)C(CC=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H15ClFN3O/c1-11(2,3)8(4-5-17)15-9-7(13)6-14-10(12)16-9/h5-6,8H,4H2,1-3H3,(H,14,15,16)
InChIKeyACKYPBMCXVIWBA-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.68
Rot. Bonds4

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal (PubChem CID 123367991) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal
PubChem CID123367991
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal
SMILESCC(C)(C)C(CC=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H15ClFN3O/c1-11(2,3)8(4-5-17)15-9-7(13)6-14-10(12)16-9/h5-6,8H,4H2,1-3H3,(H,14,15,16)
InChIKeyACKYPBMCXVIWBA-UHFFFAOYSA-N
XLogP2.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.68
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 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal (CID 123367991) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal is CC(C)(C)C(CC=O)Nc1nc(Cl)ncc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal?
The InChIKey is ACKYPBMCXVIWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c1-11(2,3)8(4-5-17)15-9-7(13)6-14-10(12)16-9/h5-6,8H,4H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal has a molecular weight of 259.71 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal is sourced from PubChem (CID 123367991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).