4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile

C20H11F6N5O3 — CID 1421903

IUPAC4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(Cc4ccco4)c(=O)[nH]c3=O)N2)cc1
InChIInChI=1S/C20H11F6N5O3/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)11-5-3-10(8-27)4-6-11)31(17(33)29-16(13)32)9-12-2-1-7-34-12/h1-7H,9H2,(H,28,30)(H,29,32,33)
InChIKeyCKYDEVZNNNLHGK-UHFFFAOYSA-N
MW483.33 g/mol
LogP3.24
Rot. Bonds3

About 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile

4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile (PubChem CID 1421903) has the molecular formula C20H11F6N5O3 and a molecular weight of 483.33 g/mol. Its IUPAC name is 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile
PubChem CID1421903
Molecular FormulaC20H11F6N5O3
Molecular Weight483.33 g/mol
Exact Mass483.08
IUPAC Name4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(Cc4ccco4)c(=O)[nH]c3=O)N2)cc1
InChIInChI=1S/C20H11F6N5O3/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)11-5-3-10(8-27)4-6-11)31(17(33)29-16(13)32)9-12-2-1-7-34-12/h1-7H,9H2,(H,28,30)(H,29,32,33)
InChIKeyCKYDEVZNNNLHGK-UHFFFAOYSA-N
XLogP3.24
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile (CID 1421903) is 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile is N#Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(Cc4ccco4)c(=O)[nH]c3=O)N2)cc1.
What is the InChIKey of 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile?
The InChIKey is CKYDEVZNNNLHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N5O3/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)11-5-3-10(8-27)4-6-11)31(17(33)29-16(13)32)9-12-2-1-7-34-12/h1-7H,9H2,(H,28,30)(H,29,32,33).
What are the key properties of 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile?
4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 483.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 1421903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).