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

C20H18ClN3O2S — CID 50813666

IUPAC6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(C)s1
InChIInChI=1S/C20H18ClN3O2S/c1-10-9-14(11(2)27-10)15-16-18(23(3)20(26)24(4)19(16)25)22-17(15)12-5-7-13(21)8-6-12/h5-9,22H,1-4H3
InChIKeyMOBDNHGEWWAJNC-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.23
Rot. Bonds2

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

6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 50813666) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID50813666
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(C)s1
InChIInChI=1S/C20H18ClN3O2S/c1-10-9-14(11(2)27-10)15-16-18(23(3)20(26)24(4)19(16)25)22-17(15)12-5-7-13(21)8-6-12/h5-9,22H,1-4H3
InChIKeyMOBDNHGEWWAJNC-UHFFFAOYSA-N
XLogP4.23
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 50813666) is 6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Cc1cc(-c2c(-c3ccc(Cl)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(C)s1.
What is the InChIKey of 6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MOBDNHGEWWAJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-10-9-14(11(2)27-10)15-16-18(23(3)20(26)24(4)19(16)25)22-17(15)12-5-7-13(21)8-6-12/h5-9,22H,1-4H3.
What are the key properties of 6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 399.90 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-(2,5-dimethylthiophen-3-yl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 50813666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).