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

C17H16ClN5O2 — CID 46886666

IUPAC3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)nc2n(CCC3CC3)nc(-c3cccc(Cl)c3)nc-2c1=O
InChIInChI=1S/C17H16ClN5O2/c1-22-16(24)13-15(20-17(22)25)23(8-7-10-5-6-10)21-14(19-13)11-3-2-4-12(18)9-11/h2-4,9-10H,5-8H2,1H3
InChIKeyFTRAMAFROPQUAX-UHFFFAOYSA-N
MW357.80 g/mol
LogP1.96
Rot. Bonds4

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

3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 46886666) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID46886666
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)nc2n(CCC3CC3)nc(-c3cccc(Cl)c3)nc-2c1=O
InChIInChI=1S/C17H16ClN5O2/c1-22-16(24)13-15(20-17(22)25)23(8-7-10-5-6-10)21-14(19-13)11-3-2-4-12(18)9-11/h2-4,9-10H,5-8H2,1H3
InChIKeyFTRAMAFROPQUAX-UHFFFAOYSA-N
XLogP1.96
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 46886666) is 3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)nc2n(CCC3CC3)nc(-c3cccc(Cl)c3)nc-2c1=O.
What is the InChIKey of 3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is FTRAMAFROPQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-22-16(24)13-15(20-17(22)25)23(8-7-10-5-6-10)21-14(19-13)11-3-2-4-12(18)9-11/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 357.80 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(2-cyclopropylethyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 46886666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).