4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol

C12H20ClN3O — CID 106842915

IUPAC4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol
SMILESCC(C)(C)c1nc(Cl)cc(NCCCCO)n1
InChIInChI=1S/C12H20ClN3O/c1-12(2,3)11-15-9(13)8-10(16-11)14-6-4-5-7-17/h8,17H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyDMJBEEPPJIVCLW-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.61
Rot. Bonds5

About 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol

4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol (PubChem CID 106842915) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol
PubChem CID106842915
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol
SMILESCC(C)(C)c1nc(Cl)cc(NCCCCO)n1
InChIInChI=1S/C12H20ClN3O/c1-12(2,3)11-15-9(13)8-10(16-11)14-6-4-5-7-17/h8,17H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyDMJBEEPPJIVCLW-UHFFFAOYSA-N
XLogP2.61
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 107318321
2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine
CID 106223105
4-[(6-chloro-2-ethylpyrimidin-4-yl)amino]butan-1-ol
CID 106842944
3-[(2,6-ditert-butylpyrimidin-4-yl)amino]propan-1-ol
CID 133381809
2-tert-butyl-6-chloro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 80948792
ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate
CID 80951372
2-tert-butyl-6-chloro-N-(4-imidazol-1-ylbutyl)pyrimidin-4-amine
CID 80946117
4-[(2-chloro-6-methylpyrimidin-4-yl)amino]butan-1-ol
CID 106842931
4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]butan-1-ol
CID 106842916
2-tert-butyl-6-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 80945888
2-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 106341655
2-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propoxy]ethanol
CID 106311254

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol?
The IUPAC name of 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol (CID 106842915) is 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol.
What is the SMILES notation for 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol?
The canonical SMILES for 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol is CC(C)(C)c1nc(Cl)cc(NCCCCO)n1.
What is the InChIKey of 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol?
The InChIKey is DMJBEEPPJIVCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-12(2,3)11-15-9(13)8-10(16-11)14-6-4-5-7-17/h8,17H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol?
4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol has a molecular weight of 257.76 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 106842915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).