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

C14H12ClN5O2 — CID 16654594

IUPAC3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCn1nc(-c2ccccc2Cl)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C14H12ClN5O2/c1-3-20-12-10(13(21)19(2)14(22)17-12)16-11(18-20)8-6-4-5-7-9(8)15/h4-7H,3H2,1-2H3
InChIKeyRXVOZHUSTRGKDU-UHFFFAOYSA-N
MW317.74 g/mol
LogP1.18
Rot. Bonds2

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

3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 16654594) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID16654594
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCn1nc(-c2ccccc2Cl)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C14H12ClN5O2/c1-3-20-12-10(13(21)19(2)14(22)17-12)16-11(18-20)8-6-4-5-7-9(8)15/h4-7H,3H2,1-2H3
InChIKeyRXVOZHUSTRGKDU-UHFFFAOYSA-N
XLogP1.18
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 16654594) is 3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCn1nc(-c2ccccc2Cl)nc2c(=O)n(C)c(=O)nc1-2.
What is the InChIKey of 3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is RXVOZHUSTRGKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-3-20-12-10(13(21)19(2)14(22)17-12)16-11(18-20)8-6-4-5-7-9(8)15/h4-7H,3H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 317.74 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 16654594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).