4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde

C14H14ClN3O2 — CID 105058642

IUPAC4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde
SMILESCC(CO)(Nc1ncnc(Cl)c1C=O)c1ccccc1
InChIInChI=1S/C14H14ClN3O2/c1-14(8-20,10-5-3-2-4-6-10)18-13-11(7-19)12(15)16-9-17-13/h2-7,9,20H,8H2,1H3,(H,16,17,18)
InChIKeyLZHBZWCEKGIYJJ-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.26
Rot. Bonds5

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

4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde (PubChem CID 105058642) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde
PubChem CID105058642
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde
SMILESCC(CO)(Nc1ncnc(Cl)c1C=O)c1ccccc1
InChIInChI=1S/C14H14ClN3O2/c1-14(8-20,10-5-3-2-4-6-10)18-13-11(7-19)12(15)16-9-17-13/h2-7,9,20H,8H2,1H3,(H,16,17,18)
InChIKeyLZHBZWCEKGIYJJ-UHFFFAOYSA-N
XLogP2.26
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.26
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

2-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2-phenylpropan-1-ol
CID 105058672
4-chloro-6-[(2-methyl-2-phenylpropyl)amino]pyrimidine-5-carbaldehyde
CID 106193197
4-chloro-6-[(2-hydroxyphenyl)methylamino]pyrimidine-5-carbaldehyde
CID 106196551
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-phenylpropan-1-ol
CID 105058534
4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
CID 66367585
4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde
CID 114177405
N-benzyl-2-[(6-chloro-5-formylpyrimidin-4-yl)amino]acetamide
CID 106193036
2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]-2-phenylpropan-1-ol
CID 102686736
4-chloro-6-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 79756018
2-(isoquinolin-1-ylamino)-2-phenylpropan-1-ol
CID 105058581
2-[(6-methylsulfanylpyrimidin-4-yl)amino]-2-phenylpropan-1-ol
CID 106973096
4-chloro-6-[(4-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
CID 66366550

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde (CID 105058642) is 4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde is CC(CO)(Nc1ncnc(Cl)c1C=O)c1ccccc1.
What is the InChIKey of 4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is LZHBZWCEKGIYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-14(8-20,10-5-3-2-4-6-10)18-13-11(7-19)12(15)16-9-17-13/h2-7,9,20H,8H2,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 291.74 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 105058642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).