1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C26H28FN7O3 — CID 67308768

IUPAC1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCN1CCN(CCOc2ccc(-c3nc4c(=O)n(C)c(=O)nc-4n(Cc4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28FN7O3/c1-31-11-13-33(14-12-31)15-16-37-21-9-5-19(6-10-21)23-28-22-24(29-26(36)32(2)25(22)35)34(30-23)17-18-3-7-20(27)8-4-18/h3-10H,11-17H2,1-2H3
InChIKeyJWWRHHBONBNUOU-UHFFFAOYSA-N
MW505.55 g/mol
LogP1.32
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308768) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67308768
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCN1CCN(CCOc2ccc(-c3nc4c(=O)n(C)c(=O)nc-4n(Cc4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28FN7O3/c1-31-11-13-33(14-12-31)15-16-37-21-9-5-19(6-10-21)23-28-22-24(29-26(36)32(2)25(22)35)34(30-23)17-18-3-7-20(27)8-4-18/h3-10H,11-17H2,1-2H3
InChIKeyJWWRHHBONBNUOU-UHFFFAOYSA-N
XLogP1.32
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308768) is 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is CN1CCN(CCOc2ccc(-c3nc4c(=O)n(C)c(=O)nc-4n(Cc4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is JWWRHHBONBNUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-31-11-13-33(14-12-31)15-16-37-21-9-5-19(6-10-21)23-28-22-24(29-26(36)32(2)25(22)35)34(30-23)17-18-3-7-20(27)8-4-18/h3-10H,11-17H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 505.55 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).