4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde

C8H8ClF2N3O — CID 131140668

IUPAC4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde
SMILESCC(Nc1ncnc(Cl)c1C=O)C(F)F
InChIInChI=1S/C8H8ClF2N3O/c1-4(7(10)11)14-8-5(2-15)6(9)12-3-13-8/h2-4,7H,1H3,(H,12,13,14)
InChIKeyRLTPUTJUNSUYFW-UHFFFAOYSA-N
MW235.62 g/mol
LogP2.01
Rot. Bonds4

About 4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde (PubChem CID 131140668) has the molecular formula C8H8ClF2N3O and a molecular weight of 235.62 g/mol. Its IUPAC name is 4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde
PubChem CID131140668
Molecular FormulaC8H8ClF2N3O
Molecular Weight235.62 g/mol
Exact Mass235.03
IUPAC Name4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde
SMILESCC(Nc1ncnc(Cl)c1C=O)C(F)F
InChIInChI=1S/C8H8ClF2N3O/c1-4(7(10)11)14-8-5(2-15)6(9)12-3-13-8/h2-4,7H,1H3,(H,12,13,14)
InChIKeyRLTPUTJUNSUYFW-UHFFFAOYSA-N
XLogP2.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 52.01
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-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde (CID 131140668) is 4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde is CC(Nc1ncnc(Cl)c1C=O)C(F)F.
What is the InChIKey of 4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde?
The InChIKey is RLTPUTJUNSUYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2N3O/c1-4(7(10)11)14-8-5(2-15)6(9)12-3-13-8/h2-4,7H,1H3,(H,12,13,14).
What are the key properties of 4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde has a molecular weight of 235.62 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 131140668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).