N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

C19H22FN5O3S — CID 135700673

About N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135700673) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
• PubChem CID: 135700673
• Molecular Formula: C19H22FN5O3S
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.14
• IUPAC Name: N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
• SMILES: CC1CCN(C(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)CC1
• InChI: InChI=1S/C19H22FN5O3S/c1-11-6-8-25(9-7-11)14(26)10-29-19-23-16(21)15(18(28)24-19)22-17(27)12-4-2-3-5-13(12)20/h2-5,11H,6-10H2,1H3,(H,22,27)(H3,21,23,24,28)
• InChIKey: GEWYMGZSAOFQKK-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?

The IUPAC name of N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135700673) is N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?

The canonical SMILES for N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is CC1CCN(C(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)CC1.

What is the InChIKey of N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?

The InChIKey is GEWYMGZSAOFQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-11-6-8-25(9-7-11)14(26)10-29-19-23-16(21)15(18(28)24-19)22-17(27)12-4-2-3-5-13(12)20/h2-5,11H,6-10H2,1H3,(H,22,27)(H3,21,23,24,28).

What are the key properties of N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?

N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 419.48 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135700673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).