(3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one

C16H17FN4O2 — CID 95632441

IUPAC(3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](N(C)c2nccc(Oc3ccc(F)cc3)n2)C1=O
InChIInChI=1S/C16H17FN4O2/c1-20-10-8-13(15(20)22)21(2)16-18-9-7-14(19-16)23-12-5-3-11(17)4-6-12/h3-7,9,13H,8,10H2,1-2H3/t13-/m0/s1
InChIKeyXTQLBZQBHDIKNB-ZDUSSCGKSA-N
MW316.34 g/mol
LogP2.07
Rot. Bonds4

About (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one

(3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one (PubChem CID 95632441) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one
PubChem CID95632441
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](N(C)c2nccc(Oc3ccc(F)cc3)n2)C1=O
InChIInChI=1S/C16H17FN4O2/c1-20-10-8-13(15(20)22)21(2)16-18-9-7-14(19-16)23-12-5-3-11(17)4-6-12/h3-7,9,13H,8,10H2,1-2H3/t13-/m0/s1
InChIKeyXTQLBZQBHDIKNB-ZDUSSCGKSA-N
XLogP2.07
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one (CID 95632441) is (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one is CN1CC[C@H](N(C)c2nccc(Oc3ccc(F)cc3)n2)C1=O.
What is the InChIKey of (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one?
The InChIKey is XTQLBZQBHDIKNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-20-10-8-13(15(20)22)21(2)16-18-9-7-14(19-16)23-12-5-3-11(17)4-6-12/h3-7,9,13H,8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one?
(3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one has a molecular weight of 316.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 95632441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).