3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C18H18N4OS — CID 11652986

IUPAC3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C18H18N4OS/c1-11-16(23)22(3)17(20)21-18(11,2)15-8-14(10-24-15)13-6-4-5-12(7-13)9-19/h4-8,10-11H,1-3H3,(H2,20,21)/t11-,18-/m0/s1
InChIKeyBUJJAERTEWSZKW-VOJFVSQTSA-N
MW338.44 g/mol
LogP2.92
Rot. Bonds2

About 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 11652986) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID11652986
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C18H18N4OS/c1-11-16(23)22(3)17(20)21-18(11,2)15-8-14(10-24-15)13-6-4-5-12(7-13)9-19/h4-8,10-11H,1-3H3,(H2,20,21)/t11-,18-/m0/s1
InChIKeyBUJJAERTEWSZKW-VOJFVSQTSA-N
XLogP2.92
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 11652986) is 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is C[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is BUJJAERTEWSZKW-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11-16(23)22(3)17(20)21-18(11,2)15-8-14(10-24-15)13-6-4-5-12(7-13)9-19/h4-8,10-11H,1-3H3,(H2,20,21)/t11-,18-/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 338.44 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 11652986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).