7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one

C22H19F2N5O3 — CID 171620613

IUPAC7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCc1c(-c2cccc(OC3CC3)c2)c(C)n2c(=O)n(-c3ncc(OC(F)F)cn3)ncc12
InChIInChI=1S/C22H19F2N5O3/c1-12-18-11-27-29(21-25-9-17(10-26-21)32-20(23)24)22(30)28(18)13(2)19(12)14-4-3-5-16(8-14)31-15-6-7-15/h3-5,8-11,15,20H,6-7H2,1-2H3
InChIKeyVHIXOJKKVFFADG-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.70
Rot. Bonds6

About 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one

7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 171620613) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID171620613
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCc1c(-c2cccc(OC3CC3)c2)c(C)n2c(=O)n(-c3ncc(OC(F)F)cn3)ncc12
InChIInChI=1S/C22H19F2N5O3/c1-12-18-11-27-29(21-25-9-17(10-26-21)32-20(23)24)22(30)28(18)13(2)19(12)14-4-3-5-16(8-14)31-15-6-7-15/h3-5,8-11,15,20H,6-7H2,1-2H3
InChIKeyVHIXOJKKVFFADG-UHFFFAOYSA-N
XLogP3.70
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one (CID 171620613) is 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one is Cc1c(-c2cccc(OC3CC3)c2)c(C)n2c(=O)n(-c3ncc(OC(F)F)cn3)ncc12.
What is the InChIKey of 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is VHIXOJKKVFFADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-12-18-11-27-29(21-25-9-17(10-26-21)32-20(23)24)22(30)28(18)13(2)19(12)14-4-3-5-16(8-14)31-15-6-7-15/h3-5,8-11,15,20H,6-7H2,1-2H3.
What are the key properties of 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one?
7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 439.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-cyclopropyloxyphenyl)-3-[5-(difluoromethoxy)pyrimidin-2-yl]-6,8-dimethylpyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 171620613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).