(E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one

C22H31N7O6 — CID 18364979

IUPAC(E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one
SMILESCc1cc(C)nc(N2CCN(CCCCOc3cnn(C)c(=O)n3)CC2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H27N7O2.C4H4O4/c1-14-12-15(2)21-17(20-14)25-9-7-24(8-10-25)6-4-5-11-27-16-13-19-23(3)18(26)22-16;5-3(6)1-2-4(7)8/h12-13H,4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDEQOINSAKUFYGV-WLHGVMLRSA-N
MW489.53 g/mol
LogP0.28
Rot. Bonds9

About (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one

(E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one (PubChem CID 18364979) has the molecular formula C22H31N7O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one
PubChem CID18364979
Molecular FormulaC22H31N7O6
Molecular Weight489.53 g/mol
Exact Mass489.23
IUPAC Name(E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one
SMILESCc1cc(C)nc(N2CCN(CCCCOc3cnn(C)c(=O)n3)CC2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H27N7O2.C4H4O4/c1-14-12-15(2)21-17(20-14)25-9-7-24(8-10-25)6-4-5-11-27-16-13-19-23(3)18(26)22-16;5-3(6)1-2-4(7)8/h12-13H,4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDEQOINSAKUFYGV-WLHGVMLRSA-N
XLogP0.28
TPSA163.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one?
The IUPAC name of (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one (CID 18364979) is (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one?
The canonical SMILES for (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one is Cc1cc(C)nc(N2CCN(CCCCOc3cnn(C)c(=O)n3)CC2)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one?
The InChIKey is DEQOINSAKUFYGV-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H27N7O2.C4H4O4/c1-14-12-15(2)21-17(20-14)25-9-7-24(8-10-25)6-4-5-11-27-16-13-19-23(3)18(26)22-16;5-3(6)1-2-4(7)8/h12-13H,4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one?
(E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one has a molecular weight of 489.53 g/mol, XLogP of 0.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one is sourced from PubChem (CID 18364979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).