4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde

C10H14ClN3O2 — CID 66367585

IUPAC4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
SMILESCCC(C)(O)CNc1ncnc(Cl)c1C=O
InChIInChI=1S/C10H14ClN3O2/c1-3-10(2,16)5-12-9-7(4-15)8(11)13-6-14-9/h4,6,16H,3,5H2,1-2H3,(H,12,13,14)
InChIKeyIKNOJTBJAWHVCV-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.52
Rot. Bonds5

About 4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde (PubChem CID 66367585) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
PubChem CID66367585
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
SMILESCCC(C)(O)CNc1ncnc(Cl)c1C=O
InChIInChI=1S/C10H14ClN3O2/c1-3-10(2,16)5-12-9-7(4-15)8(11)13-6-14-9/h4,6,16H,3,5H2,1-2H3,(H,12,13,14)
InChIKeyIKNOJTBJAWHVCV-UHFFFAOYSA-N
XLogP1.52
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-[(2-methyl-2-phenylpropyl)amino]pyrimidine-5-carbaldehyde
CID 106193197
4-chloro-6-(pentylamino)pyrimidine-5-carbaldehyde
CID 66368178
4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde
CID 80527583
2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide
CID 114175883
4-chloro-6-[(4-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
CID 66366550
4-chloro-6-[3-(dimethylamino)propylamino]pyrimidine-5-carbaldehyde
CID 66366320
4-chloro-6-[(2-hydroxyphenyl)methylamino]pyrimidine-5-carbaldehyde
CID 106196551
4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde
CID 114177405
N-butan-2-yl-3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propanamide
CID 66369006
3-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
CID 113410948
4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde
CID 66366743
4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde
CID 105058642

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde (CID 66367585) is 4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde is CCC(C)(O)CNc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is IKNOJTBJAWHVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-3-10(2,16)5-12-9-7(4-15)8(11)13-6-14-9/h4,6,16H,3,5H2,1-2H3,(H,12,13,14).
What are the key properties of 4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 243.69 g/mol, XLogP of 1.52, 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-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66367585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).