5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile

C22H10F3N7O2 — CID 73438374

IUPAC5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C22H10F3N7O2/c23-22(24,25)12-2-1-3-13(6-12)32-19-14(20(33)31-21(32)34)10-27-16-5-4-15(30-18(16)19)11-8-28-17(7-26)29-9-11/h1-6,8-10H,(H,31,33,34)
InChIKeyDPBFPNMTWRUPOY-UHFFFAOYSA-N
MW461.36 g/mol
LogP2.97
Rot. Bonds2

About 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile

5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile (PubChem CID 73438374) has the molecular formula C22H10F3N7O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile
PubChem CID73438374
Molecular FormulaC22H10F3N7O2
Molecular Weight461.36 g/mol
Exact Mass461.08
IUPAC Name5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C22H10F3N7O2/c23-22(24,25)12-2-1-3-13(6-12)32-19-14(20(33)31-21(32)34)10-27-16-5-4-15(30-18(16)19)11-8-28-17(7-26)29-9-11/h1-6,8-10H,(H,31,33,34)
InChIKeyDPBFPNMTWRUPOY-UHFFFAOYSA-N
XLogP2.97
TPSA130.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 142580242
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CID 46911175
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CID 68187352
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CID 68187418
CID 68187418
CID 77107458
CID 77107458
CID 68389008
CID 68389008
CID 53323641
CID 53323641
CID 44136999
CID 44136999
CID 49873242
CID 49873242
CID 53249003
CID 53249003
CID 68161594
CID 68161594
CID 68162522
CID 68162522

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile (CID 73438374) is 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile is N#Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile?
The InChIKey is DPBFPNMTWRUPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F3N7O2/c23-22(24,25)12-2-1-3-13(6-12)32-19-14(20(33)31-21(32)34)10-27-16-5-4-15(30-18(16)19)11-8-28-17(7-26)29-9-11/h1-6,8-10H,(H,31,33,34).
What are the key properties of 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile?
5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile has a molecular weight of 461.36 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 73438374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).