6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

C17H15ClN6O2 — CID 71562556

IUPAC6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(-n3cc(-c4ccc(Cl)cc4)nn3)n2C)n(C)c1=O
InChIInChI=1S/C17H15ClN6O2/c1-21-13-8-14(22(2)15(13)16(25)23(3)17(21)26)24-9-12(19-20-24)10-4-6-11(18)7-5-10/h4-9H,1-3H3
InChIKeyRWDJCJAJXOOBDM-UHFFFAOYSA-N
MW370.80 g/mol
LogP1.48
Rot. Bonds2

About 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 71562556) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID71562556
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Name6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(-n3cc(-c4ccc(Cl)cc4)nn3)n2C)n(C)c1=O
InChIInChI=1S/C17H15ClN6O2/c1-21-13-8-14(22(2)15(13)16(25)23(3)17(21)26)24-9-12(19-20-24)10-4-6-11(18)7-5-10/h4-9H,1-3H3
InChIKeyRWDJCJAJXOOBDM-UHFFFAOYSA-N
XLogP1.48
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 71562556) is 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(cc(-n3cc(-c4ccc(Cl)cc4)nn3)n2C)n(C)c1=O.
What is the InChIKey of 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RWDJCJAJXOOBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c1-21-13-8-14(22(2)15(13)16(25)23(3)17(21)26)24-9-12(19-20-24)10-4-6-11(18)7-5-10/h4-9H,1-3H3.
What are the key properties of 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 370.80 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)triazol-1-yl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71562556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).