5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C20H19N3O2S — CID 50813653

IUPAC5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc(-c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(C)s1
InChIInChI=1S/C20H19N3O2S/c1-11-10-14(12(2)26-11)15-16-18(22(3)20(25)23(4)19(16)24)21-17(15)13-8-6-5-7-9-13/h5-10,21H,1-4H3
InChIKeyNMBFLNOVNLNBAC-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.58
Rot. Bonds2

About 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 50813653) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID50813653
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc(-c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(C)s1
InChIInChI=1S/C20H19N3O2S/c1-11-10-14(12(2)26-11)15-16-18(22(3)20(25)23(4)19(16)24)21-17(15)13-8-6-5-7-9-13/h5-10,21H,1-4H3
InChIKeyNMBFLNOVNLNBAC-UHFFFAOYSA-N
XLogP3.58
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 50813653) is 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Cc1cc(-c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(C)s1.
What is the InChIKey of 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is NMBFLNOVNLNBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-11-10-14(12(2)26-11)15-16-18(22(3)20(25)23(4)19(16)24)21-17(15)13-8-6-5-7-9-13/h5-10,21H,1-4H3.
What are the key properties of 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 365.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 50813653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).