1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C19H11F6N5O2 — CID 1046443

IUPAC1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2
InChIInChI=1S/C19H11F6N5O2/c20-18(21,22)17(19(23,24)25)12-14(27-13(29-17)10-6-8-26-9-7-10)30(16(32)28-15(12)31)11-4-2-1-3-5-11/h1-9H,(H,27,29)(H,28,31,32)
InChIKeyJBMXIJXYMUGMLN-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.11
Rot. Bonds2

About 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 1046443) has the molecular formula C19H11F6N5O2 and a molecular weight of 455.32 g/mol. Its IUPAC name is 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID1046443
Molecular FormulaC19H11F6N5O2
Molecular Weight455.32 g/mol
Exact Mass455.08
IUPAC Name1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2
InChIInChI=1S/C19H11F6N5O2/c20-18(21,22)17(19(23,24)25)12-14(27-13(29-17)10-6-8-26-9-7-10)30(16(32)28-15(12)31)11-4-2-1-3-5-11/h1-9H,(H,27,29)(H,28,31,32)
InChIKeyJBMXIJXYMUGMLN-UHFFFAOYSA-N
XLogP3.11
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 1046443) is 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2.
What is the InChIKey of 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is JBMXIJXYMUGMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5O2/c20-18(21,22)17(19(23,24)25)12-14(27-13(29-17)10-6-8-26-9-7-10)30(16(32)28-15(12)31)11-4-2-1-3-5-11/h1-9H,(H,27,29)(H,28,31,32).
What are the key properties of 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 455.32 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1046443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).