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

C17H16N4OS — CID 59262455

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
SMILESC[C@]1(CC(=O)N(C(=N1)N)C)C2=CC=C(S2)C3=CC=CC(=C3)C#N
InChIInChI=1S/C17H16N4OS/c1-17(9-15(22)21(2)16(19)20-17)14-7-6-13(23-14)12-5-3-4-11(8-12)10-18/h3-8H,9H2,1-2H3,(H2,19,20)/t17-/m0/s1
InChIKeyDVRHLQBEXRCOIC-KRWDZBQOSA-N
MW324.40 g/mol
LogP1.50
Rot. Bonds2

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile (PubChem CID 59262455) has the molecular formula C17H16N4OS and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
PubChem CID59262455
Molecular FormulaC17H16N4OS
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
SMILESC[C@]1(CC(=O)N(C(=N1)N)C)C2=CC=C(S2)C3=CC=CC(=C3)C#N
InChIInChI=1S/C17H16N4OS/c1-17(9-15(22)21(2)16(19)20-17)14-7-6-13(23-14)12-5-3-4-11(8-12)10-18/h3-8H,9H2,1-2H3,(H2,19,20)/t17-/m0/s1
InChIKeyDVRHLQBEXRCOIC-KRWDZBQOSA-N
XLogP1.50
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity568

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile (CID 59262455) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile is C[C@]1(CC(=O)N(C(=N1)N)C)C2=CC=C(S2)C3=CC=CC(=C3)C#N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The InChIKey is DVRHLQBEXRCOIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-17(9-15(22)21(2)16(19)20-17)14-7-6-13(23-14)12-5-3-4-11(8-12)10-18/h3-8H,9H2,1-2H3,(H2,19,20)/t17-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile has a molecular weight of 324.40 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 59262455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).