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

C22H20BrFN6O2 — CID 11598514

IUPAC6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(NCc3ccncc3)nc2n(C)c1=O
InChIInChI=1S/C22H20BrFN6O2/c1-29-20-18(21(31)30(2)22(29)32)17(14-9-13(24)3-4-16(14)23)15(10-25)19(28-20)27-11-12-5-7-26-8-6-12/h3-9H,10-11,25H2,1-2H3,(H,27,28)
InChIKeyCXIIQRMCLKMMJF-UHFFFAOYSA-N
MW499.34 g/mol
LogP2.67
Rot. Bonds5

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

6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 11598514) 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-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID11598514
Molecular FormulaC22H20BrFN6O2
Molecular Weight499.34 g/mol
Exact Mass498.08
IUPAC Name6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(NCc3ccncc3)nc2n(C)c1=O
InChIInChI=1S/C22H20BrFN6O2/c1-29-20-18(21(31)30(2)22(29)32)17(14-9-13(24)3-4-16(14)23)15(10-25)19(28-20)27-11-12-5-7-26-8-6-12/h3-9H,10-11,25H2,1-2H3,(H,27,28)
InChIKeyCXIIQRMCLKMMJF-UHFFFAOYSA-N
XLogP2.67
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione (CID 11598514) is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(NCc3ccncc3)nc2n(C)c1=O.
What is the InChIKey of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CXIIQRMCLKMMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN6O2/c1-29-20-18(21(31)30(2)22(29)32)17(14-9-13(24)3-4-16(14)23)15(10-25)19(28-20)27-11-12-5-7-26-8-6-12/h3-9H,10-11,25H2,1-2H3,(H,27,28).
What are the key properties of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione?
6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 499.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 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-(pyridin-4-ylmethylamino)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11598514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).