5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile

C20H19FN4OS — CID 59386848

IUPAC5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
InChIInChI=1S/C20H19FN4OS/c1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-14(10-27-16)12-5-6-15(21)13(7-12)9-22/h5-8,10-11,17H,3-4H2,1-2H3,(H2,23,24)/t17-,20-/m1/s1
InChIKeyDALORJSSORLHNQ-YLJYHZDGSA-N
MW382.46 g/mol
LogP3.45
Rot. Bonds3

About 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile

5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 59386848) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID59386848
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
InChIInChI=1S/C20H19FN4OS/c1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-14(10-27-16)12-5-6-15(21)13(7-12)9-22/h5-8,10-11,17H,3-4H2,1-2H3,(H2,23,24)/t17-,20-/m1/s1
InChIKeyDALORJSSORLHNQ-YLJYHZDGSA-N
XLogP3.45
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 59386848) is 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is DALORJSSORLHNQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-14(10-27-16)12-5-6-15(21)13(7-12)9-22/h5-8,10-11,17H,3-4H2,1-2H3,(H2,23,24)/t17-,20-/m1/s1.
What are the key properties of 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 382.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59386848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).