6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione

C17H18N4O3S — CID 113239928

IUPAC6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione
SMILESNc1c(NCC(O)c2ccsc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H18N4O3S/c18-15-14(19-8-13(22)12-6-7-25-10-12)16(23)20-17(24)21(15)9-11-4-2-1-3-5-11/h1-7,10,13,19,22H,8-9,18H2,(H,20,23,24)
InChIKeyVHRIRIKWNSYNBY-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.37
Rot. Bonds6

About 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione (PubChem CID 113239928) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione
PubChem CID113239928
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione
SMILESNc1c(NCC(O)c2ccsc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H18N4O3S/c18-15-14(19-8-13(22)12-6-7-25-10-12)16(23)20-17(24)21(15)9-11-4-2-1-3-5-11/h1-7,10,13,19,22H,8-9,18H2,(H,20,23,24)
InChIKeyVHRIRIKWNSYNBY-UHFFFAOYSA-N
XLogP1.37
TPSA113.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione (CID 113239928) is 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione is Nc1c(NCC(O)c2ccsc2)c(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione?
The InChIKey is VHRIRIKWNSYNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c18-15-14(19-8-13(22)12-6-7-25-10-12)16(23)20-17(24)21(15)9-11-4-2-1-3-5-11/h1-7,10,13,19,22H,8-9,18H2,(H,20,23,24).
What are the key properties of 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione has a molecular weight of 358.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyrimidine-2,4-dione is sourced from PubChem (CID 113239928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).