1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol

C12H20BrN3O2 — CID 103746013

IUPAC1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol
SMILESCOc1nc(NCC(O)CC(C)(C)C)ncc1Br
InChIInChI=1S/C12H20BrN3O2/c1-12(2,3)5-8(17)6-14-11-15-7-9(13)10(16-11)18-4/h7-8,17H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyTVHJGOJVJGMVIE-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.46
Rot. Bonds5

About 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol

1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol (PubChem CID 103746013) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol
PubChem CID103746013
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol
SMILESCOc1nc(NCC(O)CC(C)(C)C)ncc1Br
InChIInChI=1S/C12H20BrN3O2/c1-12(2,3)5-8(17)6-14-11-15-7-9(13)10(16-11)18-4/h7-8,17H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyTVHJGOJVJGMVIE-UHFFFAOYSA-N
XLogP2.46
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine
CID 107156206
5-bromo-N-(2-ethoxypropyl)-4-methoxypyrimidin-2-amine
CID 103746057
1-[(5-iodopyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol
CID 104843838
5-bromo-4-methoxy-N-(2-methylsulfinylpropyl)pyrimidin-2-amine
CID 103846782
1-N-(5-bromo-4-methoxypyrimidin-2-yl)pentane-1,2-diamine
CID 106999965
5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]pentan-2-ol
CID 107269299
1-[(2-amino-5-bromopyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107159495
5-bromo-4-methoxy-N-(2-methoxyethyl)pyrimidin-2-amine
CID 103726573
5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 103746080
3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2,2-dimethylpropanamide
CID 103745842
3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,2,2-trimethylpropanamide
CID 103823309
5-bromo-N-iodo-4-methoxypyrimidin-2-amine
CID 147407713

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol (CID 103746013) is 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol is COc1nc(NCC(O)CC(C)(C)C)ncc1Br.
What is the InChIKey of 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol?
The InChIKey is TVHJGOJVJGMVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-12(2,3)5-8(17)6-14-11-15-7-9(13)10(16-11)18-4/h7-8,17H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol?
1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol has a molecular weight of 318.22 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 103746013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).