5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile

C17H14Cl2N4OS — CID 59388685

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

5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 59388685) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
• PubChem CID: 59388685
• Molecular Formula: C17H14Cl2N4OS
• Molecular Weight: 393.30 g/mol
• Exact Mass: 392.03
• IUPAC Name: 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
• SMILES: CN1C(=O)C(c2ccc(Cl)c(Cl)c2)[C@@](C)(c2ccc(C#N)s2)N=C1N
• InChI: InChI=1S/C17H14Cl2N4OS/c1-17(13-6-4-10(8-20)25-13)14(15(24)23(2)16(21)22-17)9-3-5-11(18)12(19)7-9/h3-7,14H,1-2H3,(H2,21,22)/t14?,17-/m1/s1
• InChIKey: MRSRANSZQPPBQZ-FBMWCMRBSA-N
• XLogP: 3.71
• TPSA: 82.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.30
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?

The IUPAC name of 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (CID 59388685) is 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.

What is the SMILES notation for 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?

The canonical SMILES for 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is CN1C(=O)C(c2ccc(Cl)c(Cl)c2)[C@@](C)(c2ccc(C#N)s2)N=C1N.

What is the InChIKey of 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?

The InChIKey is MRSRANSZQPPBQZ-FBMWCMRBSA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c1-17(13-6-4-10(8-20)25-13)14(15(24)23(2)16(21)22-17)9-3-5-11(18)12(19)7-9/h3-7,14H,1-2H3,(H2,21,22)/t14?,17-/m1/s1.

What are the key properties of 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?

5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 393.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 59388685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).