6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C26H27N7O5S2 — CID 2374623

IUPAC6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C26H27N7O5S2/c1-30-22(27)21(24(35)31(2)26(30)36)20(34)16-39-25-29-28-23(33(25)18-10-4-3-5-11-18)17-9-8-12-19(15-17)40(37,38)32-13-6-7-14-32/h3-5,8-12,15H,6-7,13-14,16,27H2,1-2H3
InChIKeyOPXXOKIOUISDAH-UHFFFAOYSA-N
MW581.68 g/mol
LogP1.67
Rot. Bonds8

About 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 2374623) has the molecular formula C26H27N7O5S2 and a molecular weight of 581.68 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID2374623
Molecular FormulaC26H27N7O5S2
Molecular Weight581.68 g/mol
Exact Mass581.15
IUPAC Name6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C26H27N7O5S2/c1-30-22(27)21(24(35)31(2)26(30)36)20(34)16-39-25-29-28-23(33(25)18-10-4-3-5-11-18)17-9-8-12-19(15-17)40(37,38)32-13-6-7-14-32/h3-5,8-12,15H,6-7,13-14,16,27H2,1-2H3
InChIKeyOPXXOKIOUISDAH-UHFFFAOYSA-N
XLogP1.67
TPSA155.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220
N-(3-chloro-4-methylphenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23987465
N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23884171
5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17410611
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23824097
3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 3623837
6-amino-5-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 3497540
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 41216806
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3289990
N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23964509

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 2374623) is 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is OPXXOKIOUISDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5S2/c1-30-22(27)21(24(35)31(2)26(30)36)20(34)16-39-25-29-28-23(33(25)18-10-4-3-5-11-18)17-9-8-12-19(15-17)40(37,38)32-13-6-7-14-32/h3-5,8-12,15H,6-7,13-14,16,27H2,1-2H3.
What are the key properties of 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 581.68 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2374623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).