2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid

C15H15F2N3O3 — CID 167880701

IUPAC2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N[C@H](C)COc2c(F)cccc2F)ncc1C(=O)O
InChIInChI=1S/C15H15F2N3O3/c1-8(7-23-13-11(16)4-3-5-12(13)17)19-15-18-6-10(14(21)22)9(2)20-15/h3-6,8H,7H2,1-2H3,(H,21,22)(H,18,19,20)/t8-/m1/s1
InChIKeyMLYZJYKASFKIQP-MRVPVSSYSA-N
MW323.30 g/mol
LogP2.64
Rot. Bonds6

About 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid

2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 167880701) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID167880701
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Name2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N[C@H](C)COc2c(F)cccc2F)ncc1C(=O)O
InChIInChI=1S/C15H15F2N3O3/c1-8(7-23-13-11(16)4-3-5-12(13)17)19-15-18-6-10(14(21)22)9(2)20-15/h3-6,8H,7H2,1-2H3,(H,21,22)(H,18,19,20)/t8-/m1/s1
InChIKeyMLYZJYKASFKIQP-MRVPVSSYSA-N
XLogP2.64
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid (CID 167880701) is 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(N[C@H](C)COc2c(F)cccc2F)ncc1C(=O)O.
What is the InChIKey of 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is MLYZJYKASFKIQP-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-8(7-23-13-11(16)4-3-5-12(13)17)19-15-18-6-10(14(21)22)9(2)20-15/h3-6,8H,7H2,1-2H3,(H,21,22)(H,18,19,20)/t8-/m1/s1.
What are the key properties of 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid?
2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-(2,6-difluorophenoxy)propan-2-yl]amino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 167880701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).