(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C22H21FN4O2 — CID 161162545

About (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 161162545) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
• PubChem CID: 161162545
• Molecular Formula: C22H21FN4O2
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.16
• IUPAC Name: (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
• SMILES: CC#Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CC(=O)N(C)C(N)=N3)c2)nc1
• InChI: InChI=1S/C22H21FN4O2/c1-4-5-14-7-9-18(25-13-14)19(28)11-15-6-8-17(23)16(10-15)22(2)12-20(29)27(3)21(24)26-22/h6-10,13H,11-12H2,1-3H3,(H2,24,26)/t22-/m0/s1
• InChIKey: UQCNCZJLCPBIFY-QFIPXVFZSA-N
• XLogP: 2.41
• TPSA: 88.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

The IUPAC name of (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 161162545) is (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

What is the SMILES notation for (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

The canonical SMILES for (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CC#Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CC(=O)N(C)C(N)=N3)c2)nc1.

What is the InChIKey of (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

The InChIKey is UQCNCZJLCPBIFY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-4-5-14-7-9-18(25-13-14)19(28)11-15-6-8-17(23)16(10-15)22(2)12-20(29)27(3)21(24)26-22/h6-10,13H,11-12H2,1-3H3,(H2,24,26)/t22-/m0/s1.

What are the key properties of (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 392.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 161162545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).