1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one

C18H24FN5O2 — CID 86299679

IUPAC1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2CCCC2=O)n1)c1cc(CC(C)(C)C)on1
InChIInChI=1S/C18H24FN5O2/c1-11(14-8-12(26-23-14)9-18(2,3)4)21-17-20-10-13(19)16(22-17)24-7-5-6-15(24)25/h8,10-11H,5-7,9H2,1-4H3,(H,20,21,22)/t11-/m0/s1
InChIKeyWFFJRGUUAYHLAC-NSHDSACASA-N
MW361.42 g/mol
LogP3.49
Rot. Bonds5

About 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one

1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one (PubChem CID 86299679) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one
PubChem CID86299679
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2CCCC2=O)n1)c1cc(CC(C)(C)C)on1
InChIInChI=1S/C18H24FN5O2/c1-11(14-8-12(26-23-14)9-18(2,3)4)21-17-20-10-13(19)16(22-17)24-7-5-6-15(24)25/h8,10-11H,5-7,9H2,1-4H3,(H,20,21,22)/t11-/m0/s1
InChIKeyWFFJRGUUAYHLAC-NSHDSACASA-N
XLogP3.49
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one (CID 86299679) is 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one is C[C@H](Nc1ncc(F)c(N2CCCC2=O)n1)c1cc(CC(C)(C)C)on1.
What is the InChIKey of 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one?
The InChIKey is WFFJRGUUAYHLAC-NSHDSACASA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-11(14-8-12(26-23-14)9-18(2,3)4)21-17-20-10-13(19)16(22-17)24-7-5-6-15(24)25/h8,10-11H,5-7,9H2,1-4H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one?
1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one has a molecular weight of 361.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 86299679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).