6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

C19H21F2N3O4 — CID 122527167

IUPAC6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(-c2cccc(OC(C)(F)F)c2)cc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C19H21F2N3O4/c1-19(20,21)28-13-7-4-6-12(10-13)14-11-15-16(22(14)2)17(26)24(8-5-9-25)18(27)23(15)3/h4,6-7,10-11,25H,5,8-9H2,1-3H3
InChIKeyAKKVMOVDDNUIJZ-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.08
Rot. Bonds6

About 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 122527167) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID122527167
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(-c2cccc(OC(C)(F)F)c2)cc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C19H21F2N3O4/c1-19(20,21)28-13-7-4-6-12(10-13)14-11-15-16(22(14)2)17(26)24(8-5-9-25)18(27)23(15)3/h4,6-7,10-11,25H,5,8-9H2,1-3H3
InChIKeyAKKVMOVDDNUIJZ-UHFFFAOYSA-N
XLogP2.08
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 122527167) is 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(-c2cccc(OC(C)(F)F)c2)cc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is AKKVMOVDDNUIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-19(20,21)28-13-7-4-6-12(10-13)14-11-15-16(22(14)2)17(26)24(8-5-9-25)18(27)23(15)3/h4,6-7,10-11,25H,5,8-9H2,1-3H3.
What are the key properties of 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 393.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).