4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid

C13H14N4O2 — CID 97190842

IUPAC4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid
SMILESCc1ccc([C@H](C)Nc2ncncc2C(=O)O)cn1
InChIInChI=1S/C13H14N4O2/c1-8-3-4-10(5-15-8)9(2)17-12-11(13(18)19)6-14-7-16-12/h3-7,9H,1-2H3,(H,18,19)(H,14,16,17)/t9-/m0/s1
InChIKeyMUOTVTNQIURMFL-VIFPVBQESA-N
MW258.28 g/mol
LogP2.05
Rot. Bonds4

About 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid

4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 97190842) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid
PubChem CID97190842
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid
SMILESCc1ccc([C@H](C)Nc2ncncc2C(=O)O)cn1
InChIInChI=1S/C13H14N4O2/c1-8-3-4-10(5-15-8)9(2)17-12-11(13(18)19)6-14-7-16-12/h3-7,9H,1-2H3,(H,18,19)(H,14,16,17)/t9-/m0/s1
InChIKeyMUOTVTNQIURMFL-VIFPVBQESA-N
XLogP2.05
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid (CID 97190842) is 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid is Cc1ccc([C@H](C)Nc2ncncc2C(=O)O)cn1.
What is the InChIKey of 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is MUOTVTNQIURMFL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-3-4-10(5-15-8)9(2)17-12-11(13(18)19)6-14-7-16-12/h3-7,9H,1-2H3,(H,18,19)(H,14,16,17)/t9-/m0/s1.
What are the key properties of 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid?
4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 97190842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).