5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione

C9H10BrN5O2S — CID 80607741

IUPAC5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione
SMILESCCNc1nnc(Cn2cc(Br)c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H10BrN5O2S/c1-2-11-8-14-13-6(18-8)4-15-3-5(10)7(16)12-9(15)17/h3H,2,4H2,1H3,(H,11,14)(H,12,16,17)
InChIKeyTZSMVOHFQUKMOK-UHFFFAOYSA-N
MW332.18 g/mol
LogP0.63
Rot. Bonds4

About 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione

5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione (PubChem CID 80607741) has the molecular formula C9H10BrN5O2S and a molecular weight of 332.18 g/mol. Its IUPAC name is 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione
PubChem CID80607741
Molecular FormulaC9H10BrN5O2S
Molecular Weight332.18 g/mol
Exact Mass330.97
IUPAC Name5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione
SMILESCCNc1nnc(Cn2cc(Br)c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H10BrN5O2S/c1-2-11-8-14-13-6(18-8)4-15-3-5(10)7(16)12-9(15)17/h3H,2,4H2,1H3,(H,11,14)(H,12,16,17)
InChIKeyTZSMVOHFQUKMOK-UHFFFAOYSA-N
XLogP0.63
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione (CID 80607741) is 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione is CCNc1nnc(Cn2cc(Br)c(=O)[nH]c2=O)s1.
What is the InChIKey of 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is TZSMVOHFQUKMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5O2S/c1-2-11-8-14-13-6(18-8)4-15-3-5(10)7(16)12-9(15)17/h3H,2,4H2,1H3,(H,11,14)(H,12,16,17).
What are the key properties of 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione?
5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 332.18 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 80607741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).