1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C20H19Cl2N5O2 — CID 46886662

IUPAC1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESO=c1nc2n(CCC3CC3)nc(-c3ccc(Cl)c(Cl)c3)nc-2c(=O)n1CC1CC1
InChIInChI=1S/C20H19Cl2N5O2/c21-14-6-5-13(9-15(14)22)17-23-16-18(27(25-17)8-7-11-1-2-11)24-20(29)26(19(16)28)10-12-3-4-12/h5-6,9,11-12H,1-4,7-8,10H2
InChIKeyOSHRNSGCVBMTOL-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.48
Rot. Bonds6

About 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 46886662) has the molecular formula C20H19Cl2N5O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID46886662
Molecular FormulaC20H19Cl2N5O2
Molecular Weight432.31 g/mol
Exact Mass431.09
IUPAC Name1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESO=c1nc2n(CCC3CC3)nc(-c3ccc(Cl)c(Cl)c3)nc-2c(=O)n1CC1CC1
InChIInChI=1S/C20H19Cl2N5O2/c21-14-6-5-13(9-15(14)22)17-23-16-18(27(25-17)8-7-11-1-2-11)24-20(29)26(19(16)28)10-12-3-4-12/h5-6,9,11-12H,1-4,7-8,10H2
InChIKeyOSHRNSGCVBMTOL-UHFFFAOYSA-N
XLogP3.48
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 46886662) is 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is O=c1nc2n(CCC3CC3)nc(-c3ccc(Cl)c(Cl)c3)nc-2c(=O)n1CC1CC1.
What is the InChIKey of 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is OSHRNSGCVBMTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2/c21-14-6-5-13(9-15(14)22)17-23-16-18(27(25-17)8-7-11-1-2-11)24-20(29)26(19(16)28)10-12-3-4-12/h5-6,9,11-12H,1-4,7-8,10H2.
What are the key properties of 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 432.31 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 46886662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).