1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C18H15F2N5O4 — CID 46886672

IUPAC1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)nc2n(CCC3CC3)nc(-c3ccc4c(c3)OC(F)(F)O4)nc-2c1=O
InChIInChI=1S/C18H15F2N5O4/c1-24-16(26)13-15(22-17(24)27)25(7-6-9-2-3-9)23-14(21-13)10-4-5-11-12(8-10)29-18(19,20)28-11/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyFRXKRGBPZHALTB-UHFFFAOYSA-N
MW403.35 g/mol
LogP1.63
Rot. Bonds4

About 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 46886672) has the molecular formula C18H15F2N5O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID46886672
Molecular FormulaC18H15F2N5O4
Molecular Weight403.35 g/mol
Exact Mass403.11
IUPAC Name1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)nc2n(CCC3CC3)nc(-c3ccc4c(c3)OC(F)(F)O4)nc-2c1=O
InChIInChI=1S/C18H15F2N5O4/c1-24-16(26)13-15(22-17(24)27)25(7-6-9-2-3-9)23-14(21-13)10-4-5-11-12(8-10)29-18(19,20)28-11/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyFRXKRGBPZHALTB-UHFFFAOYSA-N
XLogP1.63
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 46886672) is 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)nc2n(CCC3CC3)nc(-c3ccc4c(c3)OC(F)(F)O4)nc-2c1=O.
What is the InChIKey of 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is FRXKRGBPZHALTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O4/c1-24-16(26)13-15(22-17(24)27)25(7-6-9-2-3-9)23-14(21-13)10-4-5-11-12(8-10)29-18(19,20)28-11/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 403.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 46886672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).