1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C20H14F6N5O2+ — CID 4302118

IUPAC1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)[NH+]=C(c1ccccn1)N2
InChIInChI=1S/C20H13F6N5O2/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)12-8-4-5-9-27-12)31(17(33)29-16(13)32)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,28,30)(H,29,32,33)/p+1
InChIKeyKMUSEIBRPWHHJH-UHFFFAOYSA-O
MW470.35 g/mol
LogP1.25
Rot. Bonds3

About 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 4302118) has the molecular formula C20H14F6N5O2+ and a molecular weight of 470.35 g/mol. Its IUPAC name is 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID4302118
Molecular FormulaC20H14F6N5O2+
Molecular Weight470.35 g/mol
Exact Mass470.10
IUPAC Name1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)[NH+]=C(c1ccccn1)N2
InChIInChI=1S/C20H13F6N5O2/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)12-8-4-5-9-27-12)31(17(33)29-16(13)32)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,28,30)(H,29,32,33)/p+1
InChIKeyKMUSEIBRPWHHJH-UHFFFAOYSA-O
XLogP1.25
TPSA93.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 4302118) is 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)[NH+]=C(c1ccccn1)N2.
What is the InChIKey of 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is KMUSEIBRPWHHJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13F6N5O2/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)12-8-4-5-9-27-12)31(17(33)29-16(13)32)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,28,30)(H,29,32,33)/p+1.
What are the key properties of 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 470.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 4302118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).