4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde

C12H18ClN3O2 — CID 114177405

IUPAC4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde
SMILESCC(C)(C)C(CCO)Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C12H18ClN3O2/c1-12(2,3)9(4-5-17)16-11-8(6-18)10(13)14-7-15-11/h6-7,9,17H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyDRMBQSKULPFHDT-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.15
Rot. Bonds5

About 4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde (PubChem CID 114177405) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde
PubChem CID114177405
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde
SMILESCC(C)(C)C(CCO)Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C12H18ClN3O2/c1-12(2,3)9(4-5-17)16-11-8(6-18)10(13)14-7-15-11/h6-7,9,17H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyDRMBQSKULPFHDT-UHFFFAOYSA-N
XLogP2.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.15
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

3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106348328
3-[(6-chloro-5-propylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106352639
4-chloro-6-[(4-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
CID 66366550
3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106358031
4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde
CID 106192408
3-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106358458
4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
CID 66367585
3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 114178343
3-[(5-aminopyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106348369
4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde
CID 105058642
4-chloro-6-[3-(dimethylamino)propylamino]pyrimidine-5-carbaldehyde
CID 66366320
4,4-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)pentan-1-ol
CID 103746152

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde (CID 114177405) is 4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde is CC(C)(C)C(CCO)Nc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is DRMBQSKULPFHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-12(2,3)9(4-5-17)16-11-8(6-18)10(13)14-7-15-11/h6-7,9,17H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of 4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 271.75 g/mol, XLogP of 2.15, 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-4,4-dimethylpentan-3-yl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114177405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).