2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid

C24H25BrN4O3 — CID 67155781

IUPAC2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCc1nc(CC2CCN(c3ccc(Br)cn3)CC2)nc(C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C24H25BrN4O3/c1-16-23(32-15-18-5-3-2-4-6-18)22(24(30)31)28-20(27-16)13-17-9-11-29(12-10-17)21-8-7-19(25)14-26-21/h2-8,14,17H,9-13,15H2,1H3,(H,30,31)
InChIKeyXBBAMMDNGUYJDU-UHFFFAOYSA-N
MW497.39 g/mol
LogP4.68
Rot. Bonds7

About 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid

2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid (PubChem CID 67155781) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
PubChem CID67155781
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC Name2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCc1nc(CC2CCN(c3ccc(Br)cn3)CC2)nc(C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C24H25BrN4O3/c1-16-23(32-15-18-5-3-2-4-6-18)22(24(30)31)28-20(27-16)13-17-9-11-29(12-10-17)21-8-7-19(25)14-26-21/h2-8,14,17H,9-13,15H2,1H3,(H,30,31)
InChIKeyXBBAMMDNGUYJDU-UHFFFAOYSA-N
XLogP4.68
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid (CID 67155781) is 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid is Cc1nc(CC2CCN(c3ccc(Br)cn3)CC2)nc(C(=O)O)c1OCc1ccccc1.
What is the InChIKey of 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid?
The InChIKey is XBBAMMDNGUYJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-16-23(32-15-18-5-3-2-4-6-18)22(24(30)31)28-20(27-16)13-17-9-11-29(12-10-17)21-8-7-19(25)14-26-21/h2-8,14,17H,9-13,15H2,1H3,(H,30,31).
What are the key properties of 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid?
2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid has a molecular weight of 497.39 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 67155781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).