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

C16H16ClN3O3 — CID 71561482

IUPAC6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H16ClN3O3/c1-18-12-8-13(23-9-10-4-6-11(17)7-5-10)19(2)14(12)15(21)20(3)16(18)22/h4-8H,9H2,1-3H3
InChIKeyHMEKXQYELFBFSO-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.81
Rot. Bonds3

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

6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 71561482) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID71561482
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H16ClN3O3/c1-18-12-8-13(23-9-10-4-6-11(17)7-5-10)19(2)14(12)15(21)20(3)16(18)22/h4-8H,9H2,1-3H3
InChIKeyHMEKXQYELFBFSO-UHFFFAOYSA-N
XLogP1.81
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 71561482) is 6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(cc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O.
What is the InChIKey of 6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HMEKXQYELFBFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-18-12-8-13(23-9-10-4-6-11(17)7-5-10)19(2)14(12)15(21)20(3)16(18)22/h4-8H,9H2,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 333.78 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71561482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).