1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid

C18H18FN5O2 — CID 75631175

IUPAC1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1
InChIInChI=1S/C18H18FN5O2/c1-10-2-3-13(17(25)26)9-24(10)16-7-15(22-18(21)23-16)11-4-5-12(8-20)14(19)6-11/h4-7,10,13H,2-3,9H2,1H3,(H,25,26)(H2,21,22,23)
InChIKeyBBHYXJQFTLXZIE-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.43
Rot. Bonds3

About 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid

1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 75631175) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid
PubChem CID75631175
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1
InChIInChI=1S/C18H18FN5O2/c1-10-2-3-13(17(25)26)9-24(10)16-7-15(22-18(21)23-16)11-4-5-12(8-20)14(19)6-11/h4-7,10,13H,2-3,9H2,1H3,(H,25,26)(H2,21,22,23)
InChIKeyBBHYXJQFTLXZIE-UHFFFAOYSA-N
XLogP2.43
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid (CID 75631175) is 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is BBHYXJQFTLXZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-10-2-3-13(17(25)26)9-24(10)16-7-15(22-18(21)23-16)11-4-5-12(8-20)14(19)6-11/h4-7,10,13H,2-3,9H2,1H3,(H,25,26)(H2,21,22,23).
What are the key properties of 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid?
1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 355.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 75631175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).