4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione

C16H25N7O2 — CID 67624195

IUPAC4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CCN(N3C=CC=NC3)CC2)c1=O
InChIInChI=1S/C16H25N7O2/c1-19-15(24)13-18-23(16(19)25)8-3-2-6-20-9-11-21(12-10-20)22-7-4-5-17-14-22/h4-5,7,13H,2-3,6,8-12,14H2,1H3
InChIKeyNELKFDHSONDYTM-UHFFFAOYSA-N
MW347.42 g/mol
LogP-0.89
Rot. Bonds6

About 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione

4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (PubChem CID 67624195) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
PubChem CID67624195
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CCN(N3C=CC=NC3)CC2)c1=O
InChIInChI=1S/C16H25N7O2/c1-19-15(24)13-18-23(16(19)25)8-3-2-6-20-9-11-21(12-10-20)22-7-4-5-17-14-22/h4-5,7,13H,2-3,6,8-12,14H2,1H3
InChIKeyNELKFDHSONDYTM-UHFFFAOYSA-N
XLogP-0.89
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (CID 67624195) is 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(CCCCN2CCN(N3C=CC=NC3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The InChIKey is NELKFDHSONDYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-19-15(24)13-18-23(16(19)25)8-3-2-6-20-9-11-21(12-10-20)22-7-4-5-17-14-22/h4-5,7,13H,2-3,6,8-12,14H2,1H3.
What are the key properties of 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione has a molecular weight of 347.42 g/mol, XLogP of -0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 67624195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).