4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde

C9H12ClN3O2 — CID 104552441

IUPAC4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde
SMILESCC(CO)N(C)c1ncnc(Cl)c1C=O
InChIInChI=1S/C9H12ClN3O2/c1-6(3-14)13(2)9-7(4-15)8(10)11-5-12-9/h4-6,14H,3H2,1-2H3
InChIKeyNHNSCTFRJLHKEY-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.76
Rot. Bonds4

About 4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde (PubChem CID 104552441) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde
PubChem CID104552441
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde
SMILESCC(CO)N(C)c1ncnc(Cl)c1C=O
InChIInChI=1S/C9H12ClN3O2/c1-6(3-14)13(2)9-7(4-15)8(10)11-5-12-9/h4-6,14H,3H2,1-2H3
InChIKeyNHNSCTFRJLHKEY-UHFFFAOYSA-N
XLogP0.76
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.76
H-Bond Donors ≤ 51
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-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde (CID 104552441) is 4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde is CC(CO)N(C)c1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is NHNSCTFRJLHKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-6(3-14)13(2)9-7(4-15)8(10)11-5-12-9/h4-6,14H,3H2,1-2H3.
What are the key properties of 4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 229.67 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 104552441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).