6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione

C13H17N7O4S — CID 55997545

IUPAC6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
SMILESC=CCn1nnnc1SCC(=O)c1c(N)n(CCOC)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N7O4S/c1-3-4-20-13(16-17-18-20)25-7-8(21)9-10(14)19(5-6-24-2)12(23)15-11(9)22/h3H,1,4-7,14H2,2H3,(H,15,22,23)
InChIKeyAIWIIIRBSNAJLX-UHFFFAOYSA-N
MW367.39 g/mol
LogP-1.09
Rot. Bonds9

About 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione

6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 55997545) has the molecular formula C13H17N7O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
PubChem CID55997545
Molecular FormulaC13H17N7O4S
Molecular Weight367.39 g/mol
Exact Mass367.11
IUPAC Name6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
SMILESC=CCn1nnnc1SCC(=O)c1c(N)n(CCOC)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N7O4S/c1-3-4-20-13(16-17-18-20)25-7-8(21)9-10(14)19(5-6-24-2)12(23)15-11(9)22/h3H,1,4-7,14H2,2H3,(H,15,22,23)
InChIKeyAIWIIIRBSNAJLX-UHFFFAOYSA-N
XLogP-1.09
TPSA150.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 24567355
6-amino-1-(2-methoxyethyl)-5-[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24567591
6-amino-5-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42348811
6-amino-5-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42332937
6-amino-5-[2-(4-ethoxyphenyl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42089527
6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42409457
6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 24565518
6-amino-1-(2-methoxyethyl)-5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 18227479
6-amino-5-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 24571848
6-amino-5-[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 24523317
6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42045390
6-amino-1-(2-methoxyethyl)-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24571774

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione (CID 55997545) is 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione is C=CCn1nnnc1SCC(=O)c1c(N)n(CCOC)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione?
The InChIKey is AIWIIIRBSNAJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O4S/c1-3-4-20-13(16-17-18-20)25-7-8(21)9-10(14)19(5-6-24-2)12(23)15-11(9)22/h3H,1,4-7,14H2,2H3,(H,15,22,23).
What are the key properties of 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione?
6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 367.39 g/mol, XLogP of -1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55997545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).