2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile

C19H9F3N4O3 — CID 139368985

IUPAC2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C19H9F3N4O3/c20-19(21,22)29-13-5-3-12(4-6-13)26-15-7-10(9-23)1-2-11(15)8-14-16(26)24-18(28)25-17(14)27/h1-8H,(H,25,27,28)
InChIKeyNDLJKFQMVDRTNC-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.95
Rot. Bonds2

About 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile

2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139368985) has the molecular formula C19H9F3N4O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368985
Molecular FormulaC19H9F3N4O3
Molecular Weight398.30 g/mol
Exact Mass398.06
IUPAC Name2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C19H9F3N4O3/c20-19(21,22)29-13-5-3-12(4-6-13)26-15-7-10(9-23)1-2-11(15)8-14-16(26)24-18(28)25-17(14)27/h1-8H,(H,25,27,28)
InChIKeyNDLJKFQMVDRTNC-UHFFFAOYSA-N
XLogP2.95
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-(4-Hydroxyphenyl)-2,4-Dioxo-2,3,4,10-Tetrahydropyrimido[4,5-B]quinoline-8-Carbonitrile
CID 71818869
3-(4-Fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368820
10-(4-Hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368854
10-[4-(Difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368887
10-(4-Hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368894
2,4-Dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368918
2,4-Dioxo-10-(3-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368923
10-(1,3-Benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368966
2,4-Dioxo-10-(3-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368987
10-[4-[(3-Chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139379823
3-butyl-10-(4-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CID 6618042
10-(3-Methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 71819004

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368985) is 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OC(F)(F)F)cc3)c2c1.
What is the InChIKey of 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is NDLJKFQMVDRTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N4O3/c20-19(21,22)29-13-5-3-12(4-6-13)26-15-7-10(9-23)1-2-11(15)8-14-16(26)24-18(28)25-17(14)27/h1-8H,(H,25,27,28).
What are the key properties of 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile?
2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 398.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).