4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde

C8H8ClF2N3O2 — CID 106178822

IUPAC4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCC(F)(F)CO
InChIInChI=1S/C8H8ClF2N3O2/c9-6-5(1-15)7(14-4-13-6)12-2-8(10,11)3-16/h1,4,16H,2-3H2,(H,12,13,14)
InChIKeyWPTQFIQPNZFDPB-UHFFFAOYSA-N
MW251.62 g/mol
LogP0.98
Rot. Bonds5

About 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde (PubChem CID 106178822) has the molecular formula C8H8ClF2N3O2 and a molecular weight of 251.62 g/mol. Its IUPAC name is 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde
PubChem CID106178822
Molecular FormulaC8H8ClF2N3O2
Molecular Weight251.62 g/mol
Exact Mass251.03
IUPAC Name4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCC(F)(F)CO
InChIInChI=1S/C8H8ClF2N3O2/c9-6-5(1-15)7(14-4-13-6)12-2-8(10,11)3-16/h1,4,16H,2-3H2,(H,12,13,14)
InChIKeyWPTQFIQPNZFDPB-UHFFFAOYSA-N
XLogP0.98
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde (CID 106178822) is 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCC(F)(F)CO.
What is the InChIKey of 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is WPTQFIQPNZFDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2N3O2/c9-6-5(1-15)7(14-4-13-6)12-2-8(10,11)3-16/h1,4,16H,2-3H2,(H,12,13,14).
What are the key properties of 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 251.62 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 106178822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).