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

C22H20BrFN6O2 — CID 66639303

IUPAC6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN(c1ccncc1)c1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H20BrFN6O2/c1-28(13-6-8-26-9-7-13)19-15(11-25)17(14-10-12(24)4-5-16(14)23)18-20(27-19)29(2)22(32)30(3)21(18)31/h4-10H,11,25H2,1-3H3
InChIKeyDPHCLWJFMWDVQL-UHFFFAOYSA-N
MW499.34 g/mol
LogP2.82
Rot. Bonds4

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

6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 66639303) has the molecular formula C22H20BrFN6O2 and a molecular weight of 499.34 g/mol. Its IUPAC name is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID66639303
Molecular FormulaC22H20BrFN6O2
Molecular Weight499.34 g/mol
Exact Mass498.08
IUPAC Name6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN(c1ccncc1)c1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H20BrFN6O2/c1-28(13-6-8-26-9-7-13)19-15(11-25)17(14-10-12(24)4-5-16(14)23)18-20(27-19)29(2)22(32)30(3)21(18)31/h4-10H,11,25H2,1-3H3
InChIKeyDPHCLWJFMWDVQL-UHFFFAOYSA-N
XLogP2.82
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione (CID 66639303) is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]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-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione is CN(c1ccncc1)c1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DPHCLWJFMWDVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN6O2/c1-28(13-6-8-26-9-7-13)19-15(11-25)17(14-10-12(24)4-5-16(14)23)18-20(27-19)29(2)22(32)30(3)21(18)31/h4-10H,11,25H2,1-3H3.
What are the key properties of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione?
6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 499.34 g/mol, XLogP of 2.82, 4 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-[methyl(pyridin-4-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 66639303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).