N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine

C16H20BrFN6 — CID 155974519

IUPACN-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine
SMILESCc1ncnc(N(C)CC2CCN(c3ncc(Br)cn3)CC2)c1F
InChIInChI=1S/C16H20BrFN6/c1-11-14(18)15(22-10-21-11)23(2)9-12-3-5-24(6-4-12)16-19-7-13(17)8-20-16/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyXRZKWLTUUZUNAA-UHFFFAOYSA-N
MW395.28 g/mol
LogP2.83
Rot. Bonds4

About N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine

N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine (PubChem CID 155974519) has the molecular formula C16H20BrFN6 and a molecular weight of 395.28 g/mol. Its IUPAC name is N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine
PubChem CID155974519
Molecular FormulaC16H20BrFN6
Molecular Weight395.28 g/mol
Exact Mass394.09
IUPAC NameN-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine
SMILESCc1ncnc(N(C)CC2CCN(c3ncc(Br)cn3)CC2)c1F
InChIInChI=1S/C16H20BrFN6/c1-11-14(18)15(22-10-21-11)23(2)9-12-3-5-24(6-4-12)16-19-7-13(17)8-20-16/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyXRZKWLTUUZUNAA-UHFFFAOYSA-N
XLogP2.83
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine (CID 155974519) is N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine is Cc1ncnc(N(C)CC2CCN(c3ncc(Br)cn3)CC2)c1F.
What is the InChIKey of N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine?
The InChIKey is XRZKWLTUUZUNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN6/c1-11-14(18)15(22-10-21-11)23(2)9-12-3-5-24(6-4-12)16-19-7-13(17)8-20-16/h7-8,10,12H,3-6,9H2,1-2H3.
What are the key properties of N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine?
N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine has a molecular weight of 395.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-5-fluoro-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 155974519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).