3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C19H23N7O2 — CID 67307657

IUPAC3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(-c3ccc(NCCN)cc3)nnc2n(C2CCCC2)c1=O
InChIInChI=1S/C19H23N7O2/c1-25-18(27)15-17(26(19(25)28)14-4-2-3-5-14)24-23-16(22-15)12-6-8-13(9-7-12)21-11-10-20/h6-9,14,21H,2-5,10-11,20H2,1H3
InChIKeyQXHXCDIBOLLMPV-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.04
Rot. Bonds5

About 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307657) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307657
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(-c3ccc(NCCN)cc3)nnc2n(C2CCCC2)c1=O
InChIInChI=1S/C19H23N7O2/c1-25-18(27)15-17(26(19(25)28)14-4-2-3-5-14)24-23-16(22-15)12-6-8-13(9-7-12)21-11-10-20/h6-9,14,21H,2-5,10-11,20H2,1H3
InChIKeyQXHXCDIBOLLMPV-UHFFFAOYSA-N
XLogP1.04
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307657) is 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(-c3ccc(NCCN)cc3)nnc2n(C2CCCC2)c1=O.
What is the InChIKey of 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is QXHXCDIBOLLMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-25-18(27)15-17(26(19(25)28)14-4-2-3-5-14)24-23-16(22-15)12-6-8-13(9-7-12)21-11-10-20/h6-9,14,21H,2-5,10-11,20H2,1H3.
What are the key properties of 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 381.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).