6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione

C21H24BrFN6O2 — CID 11547698

IUPAC6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN1CCN(c2nc3c(c(-c4cc(F)ccc4Br)c2CN)c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C21H24BrFN6O2/c1-26-6-8-29(9-7-26)18-14(11-24)16(13-10-12(23)4-5-15(13)22)17-19(25-18)27(2)21(31)28(3)20(17)30/h4-5,10H,6-9,11,24H2,1-3H3
InChIKeyPPJPCHRLGTVRBJ-UHFFFAOYSA-N
MW491.37 g/mol
LogP1.41
Rot. Bonds3

About 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione

6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 11547698) has the molecular formula C21H24BrFN6O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID11547698
Molecular FormulaC21H24BrFN6O2
Molecular Weight491.37 g/mol
Exact Mass490.11
IUPAC Name6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN1CCN(c2nc3c(c(-c4cc(F)ccc4Br)c2CN)c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C21H24BrFN6O2/c1-26-6-8-29(9-7-26)18-14(11-24)16(13-10-12(23)4-5-15(13)22)17-19(25-18)27(2)21(31)28(3)20(17)30/h4-5,10H,6-9,11,24H2,1-3H3
InChIKeyPPJPCHRLGTVRBJ-UHFFFAOYSA-N
XLogP1.41
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-Amino-6-(Aminomethyl)-5-(2-Bromophenyl)-1,3-Dimethylpyrido[2,3-D]pyrimidine-2,4(1h,3h)-Dione
CID 11632502
7-Amino-6-(aminomethyl)-1,3-dimethyl-5-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11529688
2-[7-Amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile
CID 11544575
7-Amino-6-(aminomethyl)-5-(4-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11581890
6-(Aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(methylamino)pyrido[2,3-d]pyrimidine-2,4-dione
CID 11589872
6-(Aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(ethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11597271
6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-morpholinopyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 11605368
7-Amino-6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11640120
6-(Aminomethyl)-5-(2-bromo-5-fluorophenyl)-7-(diethylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11719625
7-Amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydropyridino[2,3-d]pyr imidine-6-carbonitrile
CID 986880
7-Amino-6-(aminomethyl)-5-(4-fluorophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11508177
[7-Amino-5-(2-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl]methylazanium
CID 78225434

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 11547698) is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione is CN1CCN(c2nc3c(c(-c4cc(F)ccc4Br)c2CN)c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PPJPCHRLGTVRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN6O2/c1-26-6-8-29(9-7-26)18-14(11-24)16(13-10-12(23)4-5-15(13)22)17-19(25-18)27(2)21(31)28(3)20(17)30/h4-5,10H,6-9,11,24H2,1-3H3.
What are the key properties of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 491.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11547698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).