9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C22H14F3N7O2 — CID 73438322

IUPAC9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1c(=O)c2cnc3ccc(-c4cnc(N)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C22H14F3N7O2/c1-31-19(33)14-10-27-16-6-5-15(11-8-28-20(26)29-9-11)30-17(16)18(14)32(21(31)34)13-4-2-3-12(7-13)22(23,24)25/h2-10H,1H3,(H2,26,28,29)
InChIKeyDTVBJFBOJPQDFF-UHFFFAOYSA-N
MW465.40 g/mol
LogP2.69
Rot. Bonds2

About 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438322) has the molecular formula C22H14F3N7O2 and a molecular weight of 465.40 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438322
Molecular FormulaC22H14F3N7O2
Molecular Weight465.40 g/mol
Exact Mass465.12
IUPAC Name9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1c(=O)c2cnc3ccc(-c4cnc(N)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C22H14F3N7O2/c1-31-19(33)14-10-27-16-6-5-15(11-8-28-20(26)29-9-11)30-17(16)18(14)32(21(31)34)13-4-2-3-12(7-13)22(23,24)25/h2-10H,1H3,(H2,26,28,29)
InChIKeyDTVBJFBOJPQDFF-UHFFFAOYSA-N
XLogP2.69
TPSA121.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438322) is 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cn1c(=O)c2cnc3ccc(-c4cnc(N)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is DTVBJFBOJPQDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N7O2/c1-31-19(33)14-10-27-16-6-5-15(11-8-28-20(26)29-9-11)30-17(16)18(14)32(21(31)34)13-4-2-3-12(7-13)22(23,24)25/h2-10H,1H3,(H2,26,28,29).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 465.40 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).