5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile

C19H17FN4OS — CID 70132886

IUPAC5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@](c2cc(-c3ccc(F)c(C#N)c3)cs2)(C2CC2)N=C1N
InChIInChI=1S/C19H17FN4OS/c1-24-17(25)8-19(14-3-4-14,23-18(24)22)16-7-13(10-26-16)11-2-5-15(20)12(6-11)9-21/h2,5-7,10,14H,3-4,8H2,1H3,(H2,22,23)/t19-/m1/s1
InChIKeyGVQDMDWOAJFUHP-LJQANCHMSA-N
MW368.44 g/mol
LogP3.21
Rot. Bonds3

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

5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 70132886) has the molecular formula C19H17FN4OS and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID70132886
Molecular FormulaC19H17FN4OS
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@](c2cc(-c3ccc(F)c(C#N)c3)cs2)(C2CC2)N=C1N
InChIInChI=1S/C19H17FN4OS/c1-24-17(25)8-19(14-3-4-14,23-18(24)22)16-7-13(10-26-16)11-2-5-15(20)12(6-11)9-21/h2,5-7,10,14H,3-4,8H2,1H3,(H2,22,23)/t19-/m1/s1
InChIKeyGVQDMDWOAJFUHP-LJQANCHMSA-N
XLogP3.21
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 70132886) is 5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is CN1C(=O)C[C@](c2cc(-c3ccc(F)c(C#N)c3)cs2)(C2CC2)N=C1N.
What is the InChIKey of 5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is GVQDMDWOAJFUHP-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17FN4OS/c1-24-17(25)8-19(14-3-4-14,23-18(24)22)16-7-13(10-26-16)11-2-5-15(20)12(6-11)9-21/h2,5-7,10,14H,3-4,8H2,1H3,(H2,22,23)/t19-/m1/s1.
What are the key properties of 5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 368.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 70132886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).