3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol

C13H22BrN3O — CID 114177404

IUPAC3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
SMILESCCc1nc(Br)cc(NC(CCO)C(C)(C)C)n1
InChIInChI=1S/C13H22BrN3O/c1-5-11-16-10(14)8-12(17-11)15-9(6-7-18)13(2,3)4/h8-9,18H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyJPDKGQNABNDVLT-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.01
Rot. Bonds5

About 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol

3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol (PubChem CID 114177404) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
PubChem CID114177404
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
SMILESCCc1nc(Br)cc(NC(CCO)C(C)(C)C)n1
InChIInChI=1S/C13H22BrN3O/c1-5-11-16-10(14)8-12(17-11)15-9(6-7-18)13(2,3)4/h8-9,18H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyJPDKGQNABNDVLT-UHFFFAOYSA-N
XLogP3.01
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-bromo-2-propylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106352656
6-bromo-2-ethyl-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine
CID 102907356
4,4-dimethyl-3-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]pentan-1-ol
CID 103764890
4-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol
CID 106149277
3-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol
CID 106358372
3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol
CID 106358242
3-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106350851
3-[[6-(ethylamino)pyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol
CID 114178348
6-bromo-2-ethyl-N-(2-fluoroethyl)pyrimidin-4-amine
CID 126976268
3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol
CID 106358269
6-bromo-2-ethyl-N-[1-(4-ethylphenyl)ethyl]pyrimidin-4-amine
CID 106193537
3-[(6-bromo-2-methylpyrimidin-4-yl)amino]-4-methylpentan-1-ol
CID 106352561

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol (CID 114177404) is 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol is CCc1nc(Br)cc(NC(CCO)C(C)(C)C)n1.
What is the InChIKey of 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol?
The InChIKey is JPDKGQNABNDVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-5-11-16-10(14)8-12(17-11)15-9(6-7-18)13(2,3)4/h8-9,18H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol?
3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol has a molecular weight of 316.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 114177404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).