6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C19H20N6O3S — CID 9361248

IUPAC6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCCc1ccc(-c2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n[nH]2)cc1
InChIInChI=1S/C19H20N6O3S/c1-2-10-3-5-11(6-4-10)16-21-18(24-23-16)29-9-13(26)14-15(20)25(12-7-8-12)19(28)22-17(14)27/h3-6,12H,2,7-9,20H2,1H3,(H,21,23,24)(H,22,27,28)
InChIKeyCEZPSOWKNIGSQJ-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.78
Rot. Bonds7

About 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 9361248) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID9361248
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCCc1ccc(-c2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n[nH]2)cc1
InChIInChI=1S/C19H20N6O3S/c1-2-10-3-5-11(6-4-10)16-21-18(24-23-16)29-9-13(26)14-15(20)25(12-7-8-12)19(28)22-17(14)27/h3-6,12H,2,7-9,20H2,1H3,(H,21,23,24)(H,22,27,28)
InChIKeyCEZPSOWKNIGSQJ-UHFFFAOYSA-N
XLogP1.78
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 9361248) is 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is CCc1ccc(-c2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n[nH]2)cc1.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is CEZPSOWKNIGSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-2-10-3-5-11(6-4-10)16-21-18(24-23-16)29-9-13(26)14-15(20)25(12-7-8-12)19(28)22-17(14)27/h3-6,12H,2,7-9,20H2,1H3,(H,21,23,24)(H,22,27,28).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 412.48 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 9361248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).