6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C19H20N6O3S — CID 4813262

IUPAC6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)n(C)c1=O
InChIInChI=1S/C19H20N6O3S/c1-23-15(20)14(17(27)24(2)19(23)28)13(26)10-29-18-21-16(11-8-9-11)25(22-18)12-6-4-3-5-7-12/h3-7,11H,8-10,20H2,1-2H3
InChIKeyMTRWBEROQKKXFZ-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.10
Rot. Bonds6

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

6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 4813262) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID4813262
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)n(C)c1=O
InChIInChI=1S/C19H20N6O3S/c1-23-15(20)14(17(27)24(2)19(23)28)13(26)10-29-18-21-16(11-8-9-11)25(22-18)12-6-4-3-5-7-12/h3-7,11H,8-10,20H2,1-2H3
InChIKeyMTRWBEROQKKXFZ-UHFFFAOYSA-N
XLogP1.10
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 4813262) is 6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is MTRWBEROQKKXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-23-15(20)14(17(27)24(2)19(23)28)13(26)10-29-18-21-16(11-8-9-11)25(22-18)12-6-4-3-5-7-12/h3-7,11H,8-10,20H2,1-2H3.
What are the key properties of 6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 412.48 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 4813262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).