9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C48H36BClF6N14O6 — CID 157140695

IUPAC9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2)OC1(C)C.Nc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12
InChIInChI=1S/C21H12F3N7O2.C17H8ClF3N4O2.C10H16BN3O2/c22-21(23,24)11-2-1-3-12(6-11)31-17-13(18(32)30-20(31)33)9-26-15-5-4-14(29-16(15)17)10-7-27-19(25)28-8-10;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;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h1-9H,(H2,25,27,28)(H,30,32,33);1-7H,(H,24,26,27);5-6H,1-4H3,(H2,12,13,14)
InChIKeyAKDOPJQYCIZMLR-UHFFFAOYSA-N
MW1065.16 g/mol
LogP6.33
Rot. Bonds4

About 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 157140695) has the molecular formula C48H36BClF6N14O6 and a molecular weight of 1065.16 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID157140695
Molecular FormulaC48H36BClF6N14O6
Molecular Weight1065.16 g/mol
Exact Mass1064.26
IUPAC Name9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2)OC1(C)C.Nc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12
InChIInChI=1S/C21H12F3N7O2.C17H8ClF3N4O2.C10H16BN3O2/c22-21(23,24)11-2-1-3-12(6-11)31-17-13(18(32)30-20(31)33)9-26-15-5-4-14(29-16(15)17)10-7-27-19(25)28-8-10;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;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h1-9H,(H2,25,27,28)(H,30,32,33);1-7H,(H,24,26,27);5-6H,1-4H3,(H2,12,13,14)
InChIKeyAKDOPJQYCIZMLR-UHFFFAOYSA-N
XLogP6.33
TPSA283.34 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.16
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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'}

Analyze 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine with MolForge

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Related Compounds

N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridin-2-yl]acetamide
CID 73438009
9-[6-(4-Methylpiperazin-1-yl)pyridin-3-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438056
9-(2-Methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438057
N-[5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridin-2-yl]acetamide
CID 73438213
9-[6-(4-Methylpiperazin-1-yl)pyridin-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438267
9-(2-Methylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438268
9-(2-methoxypyrimidin-5-yl)-1-(3-(trifluoromethyl)phenyl)pyrimidino[5,4-c][1,5]naphthyridine-2,4(1H,3H)-dione
CID 73438318
9-(2-Methoxypyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438319
9-(2-aminopyrimidin-5-yl)-1-(3-(trifluoromethyl)phenyl)pyrimidino[5,4-c][1,5]naphthyridine-2,4(1H,3H)-dione
CID 73438321
9-(2-Aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438322
9-(2-Aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438372
5-[2,4-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile
CID 73438374

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 157140695) is 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC1(C)OB(c2cnc(N)nc2)OC1(C)C.Nc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is AKDOPJQYCIZMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N7O2.C17H8ClF3N4O2.C10H16BN3O2/c22-21(23,24)11-2-1-3-12(6-11)31-17-13(18(32)30-20(31)33)9-26-15-5-4-14(29-16(15)17)10-7-27-19(25)28-8-10;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;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h1-9H,(H2,25,27,28)(H,30,32,33);1-7H,(H,24,26,27);5-6H,1-4H3,(H2,12,13,14).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 1065.16 g/mol, XLogP of 6.33, 4 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-5-yl)-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 157140695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).