9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C22H23F3N6O2 — CID 129012341

IUPAC9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESNc1ccc(C2CCC3NCC4C(=O)NC(=O)N(c5cccc(C(F)(F)F)c5)C4C3N2)cn1
InChIInChI=1S/C22H23F3N6O2/c23-22(24,25)12-2-1-3-13(8-12)31-19-14(20(32)30-21(31)33)10-27-16-6-5-15(29-18(16)19)11-4-7-17(26)28-9-11/h1-4,7-9,14-16,18-19,27,29H,5-6,10H2,(H2,26,28)(H,30,32,33)
InChIKeyPPLLDCXSMMXDPV-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.19
Rot. Bonds2

About 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 129012341) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID129012341
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESNc1ccc(C2CCC3NCC4C(=O)NC(=O)N(c5cccc(C(F)(F)F)c5)C4C3N2)cn1
InChIInChI=1S/C22H23F3N6O2/c23-22(24,25)12-2-1-3-13(8-12)31-19-14(20(32)30-21(31)33)10-27-16-6-5-15(29-18(16)19)11-4-7-17(26)28-9-11/h1-4,7-9,14-16,18-19,27,29H,5-6,10H2,(H2,26,28)(H,30,32,33)
InChIKeyPPLLDCXSMMXDPV-UHFFFAOYSA-N
XLogP2.19
TPSA112.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 129012341) is 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Nc1ccc(C2CCC3NCC4C(=O)NC(=O)N(c5cccc(C(F)(F)F)c5)C4C3N2)cn1.
What is the InChIKey of 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is PPLLDCXSMMXDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c23-22(24,25)12-2-1-3-13(8-12)31-19-14(20(32)30-21(31)33)10-27-16-6-5-15(29-18(16)19)11-4-7-17(26)28-9-11/h1-4,7-9,14-16,18-19,27,29H,5-6,10H2,(H2,26,28)(H,30,32,33).
What are the key properties of 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 460.46 g/mol, XLogP of 2.19, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 129012341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).