2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

C19H16F4N6O2 — CID 11690651

IUPAC2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
SMILESCn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(NCC(F)(F)F)nc2n(C)c1=O
InChIInChI=1S/C19H16F4N6O2/c1-28-16-14(17(30)29(2)18(28)31)13(11-5-10(20)4-3-9(11)6-24)12(7-25)15(27-16)26-8-19(21,22)23/h3-5H,7-8,25H2,1-2H3,(H,26,27)
InChIKeyFOQRWMXKHJTMRG-UHFFFAOYSA-N
MW436.37 g/mol
LogP1.74
Rot. Bonds4

About 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 11690651) has the molecular formula C19H16F4N6O2 and a molecular weight of 436.37 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
PubChem CID11690651
Molecular FormulaC19H16F4N6O2
Molecular Weight436.37 g/mol
Exact Mass436.13
IUPAC Name2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
SMILESCn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(NCC(F)(F)F)nc2n(C)c1=O
InChIInChI=1S/C19H16F4N6O2/c1-28-16-14(17(30)29(2)18(28)31)13(11-5-10(20)4-3-9(11)6-24)12(7-25)15(27-16)26-8-19(21,22)23/h3-5H,7-8,25H2,1-2H3,(H,26,27)
InChIKeyFOQRWMXKHJTMRG-UHFFFAOYSA-N
XLogP1.74
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (CID 11690651) is 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(NCC(F)(F)F)nc2n(C)c1=O.
What is the InChIKey of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The InChIKey is FOQRWMXKHJTMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O2/c1-28-16-14(17(30)29(2)18(28)31)13(11-5-10(20)4-3-9(11)6-24)12(7-25)15(27-16)26-8-19(21,22)23/h3-5H,7-8,25H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile has a molecular weight of 436.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 11690651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).