1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C15H23FN4O3 — CID 72915601

IUPAC1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCNc1nc(N2CCCC(CCCOC)(C(=O)O)C2)ncc1F
InChIInChI=1S/C15H23FN4O3/c1-17-12-11(16)9-18-14(19-12)20-7-3-5-15(10-20,13(21)22)6-4-8-23-2/h9H,3-8,10H2,1-2H3,(H,21,22)(H,17,18,19)
InChIKeyYICHOWUSQCKIIH-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.76
Rot. Bonds7

About 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 72915601) has the molecular formula C15H23FN4O3 and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID72915601
Molecular FormulaC15H23FN4O3
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Name1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCNc1nc(N2CCCC(CCCOC)(C(=O)O)C2)ncc1F
InChIInChI=1S/C15H23FN4O3/c1-17-12-11(16)9-18-14(19-12)20-7-3-5-15(10-20,13(21)22)6-4-8-23-2/h9H,3-8,10H2,1-2H3,(H,21,22)(H,17,18,19)
InChIKeyYICHOWUSQCKIIH-UHFFFAOYSA-N
XLogP1.76
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Ethylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72915520
(3R)-1-(4-aminopyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97136635
(4aS*,8aR*)-6-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56915724
3-Ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72864999
1-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72872904
3-{(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72935176
1-(5-Fluoro-4-methoxypyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 86283122
(3S)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120951
(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120952
(3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97124686
(3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97124687
(3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97145067

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 72915601) is 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is CNc1nc(N2CCCC(CCCOC)(C(=O)O)C2)ncc1F.
What is the InChIKey of 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is YICHOWUSQCKIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O3/c1-17-12-11(16)9-18-14(19-12)20-7-3-5-15(10-20,13(21)22)6-4-8-23-2/h9H,3-8,10H2,1-2H3,(H,21,22)(H,17,18,19).
What are the key properties of 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72915601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).