4-bromo-N-(oxan-3-yl)pyrimidin-2-amine

C9H12BrN3O — CID 115048116

IUPAC4-bromo-N-(oxan-3-yl)pyrimidin-2-amine
SMILESBrc1ccnc(NC2CCCOC2)n1
InChIInChI=1S/C9H12BrN3O/c10-8-3-4-11-9(13-8)12-7-2-1-5-14-6-7/h3-4,7H,1-2,5-6H2,(H,11,12,13)
InChIKeyYUTLWCHSGALLNV-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.83
Rot. Bonds2

About 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine

4-bromo-N-(oxan-3-yl)pyrimidin-2-amine (PubChem CID 115048116) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-bromo-N-(oxan-3-yl)pyrimidin-2-amine
PubChem CID115048116
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name4-bromo-N-(oxan-3-yl)pyrimidin-2-amine
SMILESBrc1ccnc(NC2CCCOC2)n1
InChIInChI=1S/C9H12BrN3O/c10-8-3-4-11-9(13-8)12-7-2-1-5-14-6-7/h3-4,7H,1-2,5-6H2,(H,11,12,13)
InChIKeyYUTLWCHSGALLNV-UHFFFAOYSA-N
XLogP1.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxan-3-ylamino)pyrimidine-4-carbonitrile
CID 107544503
N-(oxan-3-yl)-4-pyrazin-2-ylpyrimidin-2-amine
CID 128559210
N-(oxan-3-yl)-4-propoxypyrimidin-2-amine
CID 112637674
4-bromo-N-(oxan-3-yl)pyridin-2-amine
CID 130608088
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
N-[(3S)-oxolan-3-yl]pyrimidin-2-amine
CID 175803601
5-fluoro-N-[(3R)-oxan-3-yl]pyrimidin-2-amine
CID 127015469
N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106538565
2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid
CID 122047247
2-N-(furan-3-ylmethyl)-4-N-(oxan-3-yl)pyrimidine-2,4-diamine
CID 128993039
N-[(3R)-oxolan-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 95558339

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine (CID 115048116) is 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine is Brc1ccnc(NC2CCCOC2)n1.
What is the InChIKey of 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine?
The InChIKey is YUTLWCHSGALLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c10-8-3-4-11-9(13-8)12-7-2-1-5-14-6-7/h3-4,7H,1-2,5-6H2,(H,11,12,13).
What are the key properties of 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine?
4-bromo-N-(oxan-3-yl)pyrimidin-2-amine has a molecular weight of 258.12 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(oxan-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 115048116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).