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

C9H10ClF2N3O2 — CID 106178799

IUPAC4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC(F)(F)CO)n1
InChIInChI=1S/C9H10ClF2N3O2/c1-5-14-7(10)6(2-16)8(15-5)13-3-9(11,12)4-17/h2,17H,3-4H2,1H3,(H,13,14,15)
InChIKeyZOKHTBMGVDRFDV-UHFFFAOYSA-N
MW265.65 g/mol
LogP1.29
Rot. Bonds5

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

4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 106178799) has the molecular formula C9H10ClF2N3O2 and a molecular weight of 265.65 g/mol. Its IUPAC name is 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID106178799
Molecular FormulaC9H10ClF2N3O2
Molecular Weight265.65 g/mol
Exact Mass265.04
IUPAC Name4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC(F)(F)CO)n1
InChIInChI=1S/C9H10ClF2N3O2/c1-5-14-7(10)6(2-16)8(15-5)13-3-9(11,12)4-17/h2,17H,3-4H2,1H3,(H,13,14,15)
InChIKeyZOKHTBMGVDRFDV-UHFFFAOYSA-N
XLogP1.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 51.29
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]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde (CID 106178799) is 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCC(F)(F)CO)n1.
What is the InChIKey of 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is ZOKHTBMGVDRFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N3O2/c1-5-14-7(10)6(2-16)8(15-5)13-3-9(11,12)4-17/h2,17H,3-4H2,1H3,(H,13,14,15).
What are the key properties of 4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 265.65 g/mol, XLogP of 1.29, 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]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 106178799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).