6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione

C14H17N5O3S — CID 24569526

IUPAC6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2ncccn2)c(=O)[nH]c1=O
InChIInChI=1S/C14H17N5O3S/c1-8(2)6-19-11(15)10(12(21)18-14(19)22)9(20)7-23-13-16-4-3-5-17-13/h3-5,8H,6-7,15H2,1-2H3,(H,18,21,22)
InChIKeyBDHNDJYJHSCHNW-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.54
Rot. Bonds6

About 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione

6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione (PubChem CID 24569526) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
PubChem CID24569526
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2ncccn2)c(=O)[nH]c1=O
InChIInChI=1S/C14H17N5O3S/c1-8(2)6-19-11(15)10(12(21)18-14(19)22)9(20)7-23-13-16-4-3-5-17-13/h3-5,8H,6-7,15H2,1-2H3,(H,18,21,22)
InChIKeyBDHNDJYJHSCHNW-UHFFFAOYSA-N
XLogP0.54
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione (CID 24569526) is 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CSc2ncccn2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione?
The InChIKey is BDHNDJYJHSCHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-8(2)6-19-11(15)10(12(21)18-14(19)22)9(20)7-23-13-16-4-3-5-17-13/h3-5,8H,6-7,15H2,1-2H3,(H,18,21,22).
What are the key properties of 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione?
6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione has a molecular weight of 335.39 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione is sourced from PubChem (CID 24569526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).