2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

C14H15N3O3S — CID 62403628

IUPAC2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN(C)c1ccc(-n2ccc(=O)nc2SCC(=O)O)cc1
InChIInChI=1S/C14H15N3O3S/c1-16(2)10-3-5-11(6-4-10)17-8-7-12(18)15-14(17)21-9-13(19)20/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyPJZVUJGUPWWCNG-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.48
Rot. Bonds5

About 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62403628) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62403628
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN(C)c1ccc(-n2ccc(=O)nc2SCC(=O)O)cc1
InChIInChI=1S/C14H15N3O3S/c1-16(2)10-3-5-11(6-4-10)17-8-7-12(18)15-14(17)21-9-13(19)20/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyPJZVUJGUPWWCNG-UHFFFAOYSA-N
XLogP1.48
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62403628) is 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CN(C)c1ccc(-n2ccc(=O)nc2SCC(=O)O)cc1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is PJZVUJGUPWWCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-16(2)10-3-5-11(6-4-10)17-8-7-12(18)15-14(17)21-9-13(19)20/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 305.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62403628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).