2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

C19H19FN6O — CID 25004255

IUPAC2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(N2CC[C@H](Nc3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C19H19FN6O/c1-25-18(27)10-17(16-6-8-21-12-22-16)24-19(25)26-9-7-15(11-26)23-14-4-2-13(20)3-5-14/h2-6,8,10,12,15,23H,7,9,11H2,1H3/t15-/m0/s1
InChIKeyZVQFDUDZRRMHBQ-HNNXBMFYSA-N
MW366.40 g/mol
LogP2.07
Rot. Bonds4

About 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 25004255) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID25004255
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(N2CC[C@H](Nc3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C19H19FN6O/c1-25-18(27)10-17(16-6-8-21-12-22-16)24-19(25)26-9-7-15(11-26)23-14-4-2-13(20)3-5-14/h2-6,8,10,12,15,23H,7,9,11H2,1H3/t15-/m0/s1
InChIKeyZVQFDUDZRRMHBQ-HNNXBMFYSA-N
XLogP2.07
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (CID 25004255) is 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is Cn1c(N2CC[C@H](Nc3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is ZVQFDUDZRRMHBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-25-18(27)10-17(16-6-8-21-12-22-16)24-19(25)26-9-7-15(11-26)23-14-4-2-13(20)3-5-14/h2-6,8,10,12,15,23H,7,9,11H2,1H3/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 366.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-fluoroanilino)pyrrolidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 25004255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).