9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C46H30BClF6N10O8 — CID 160860132

IUPAC9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCOc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.COc1ccc(B(O)O)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12
InChIInChI=1S/C23H14F3N5O3.C17H8ClF3N4O2.C6H8BNO3/c1-34-18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26;18-12-5-4-11-13(23-12)14-10(7-22-11)15(26)24-16(27)25(14)9-3-1-2-8(6-9)17(19,20)21;1-11-6-3-2-5(4-8-6)7(9)10/h2-11H,1H3,(H,30,32,33);1-7H,(H,24,26,27);2-4,9-10H,1H3
InChIKeySKJHLXZUYNLHIR-UHFFFAOYSA-N
MW1011.06 g/mol
LogP5.78
Rot. Bonds6

About 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 160860132) has the molecular formula C46H30BClF6N10O8 and a molecular weight of 1011.06 g/mol. Its IUPAC name is 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID160860132
Molecular FormulaC46H30BClF6N10O8
Molecular Weight1011.06 g/mol
Exact Mass1010.19
IUPAC Name9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCOc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.COc1ccc(B(O)O)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12
InChIInChI=1S/C23H14F3N5O3.C17H8ClF3N4O2.C6H8BNO3/c1-34-18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26;18-12-5-4-11-13(23-12)14-10(7-22-11)15(26)24-16(27)25(14)9-3-1-2-8(6-9)17(19,20)21;1-11-6-3-2-5(4-8-6)7(9)10/h2-11H,1H3,(H,30,32,33);1-7H,(H,24,26,27);2-4,9-10H,1H3
InChIKeySKJHLXZUYNLHIR-UHFFFAOYSA-N
XLogP5.78
TPSA245.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.06
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 160860132) is 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is COc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.COc1ccc(B(O)O)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12.
What is the InChIKey of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is SKJHLXZUYNLHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O3.C17H8ClF3N4O2.C6H8BNO3/c1-34-18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26;18-12-5-4-11-13(23-12)14-10(7-22-11)15(26)24-16(27)25(14)9-3-1-2-8(6-9)17(19,20)21;1-11-6-3-2-5(4-8-6)7(9)10/h2-11H,1H3,(H,30,32,33);1-7H,(H,24,26,27);2-4,9-10H,1H3.
What are the key properties of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 1011.06 g/mol, XLogP of 5.78, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;(6-methoxy-3-pyridinyl)boronic acid;9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 160860132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).