4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde

C9H12ClN3O — CID 66366937

IUPAC4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde
SMILESCC(C)CNc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H12ClN3O/c1-6(2)3-11-9-7(4-14)8(10)12-5-13-9/h4-6H,3H2,1-2H3,(H,11,12,13)
InChIKeyRFQHLMBFNHWFBR-UHFFFAOYSA-N
MW213.67 g/mol
LogP2.01
Rot. Bonds4

About 4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde (PubChem CID 66366937) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde
PubChem CID66366937
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde
SMILESCC(C)CNc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H12ClN3O/c1-6(2)3-11-9-7(4-14)8(10)12-5-13-9/h4-6H,3H2,1-2H3,(H,11,12,13)
InChIKeyRFQHLMBFNHWFBR-UHFFFAOYSA-N
XLogP2.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
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-(2-methylpropylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde (CID 66366937) is 4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde is CC(C)CNc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde?
The InChIKey is RFQHLMBFNHWFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-6(2)3-11-9-7(4-14)8(10)12-5-13-9/h4-6H,3H2,1-2H3,(H,11,12,13).
What are the key properties of 4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(2-methylpropylamino)pyrimidine-5-carbaldehyde has a molecular weight of 213.67 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-(2-methylpropylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).