1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C15H11F6N5O2 — CID 1302371

IUPAC1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2
InChIInChI=1S/C15H11F6N5O2/c1-25-10-8(11(27)26(2)12(25)28)13(14(16,17)18,15(19,20)21)24-9(23-10)7-3-5-22-6-4-7/h3-6H,1-2H3,(H,23,24)
InChIKeyQJYHNKCBZSBCFI-UHFFFAOYSA-N
MW407.27 g/mol
LogP1.67
Rot. Bonds1

About 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 1302371) has the molecular formula C15H11F6N5O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID1302371
Molecular FormulaC15H11F6N5O2
Molecular Weight407.27 g/mol
Exact Mass407.08
IUPAC Name1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2
InChIInChI=1S/C15H11F6N5O2/c1-25-10-8(11(27)26(2)12(25)28)13(14(16,17)18,15(19,20)21)24-9(23-10)7-3-5-22-6-4-7/h3-6H,1-2H3,(H,23,24)
InChIKeyQJYHNKCBZSBCFI-UHFFFAOYSA-N
XLogP1.67
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 1302371) is 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2.
What is the InChIKey of 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is QJYHNKCBZSBCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N5O2/c1-25-10-8(11(27)26(2)12(25)28)13(14(16,17)18,15(19,20)21)24-9(23-10)7-3-5-22-6-4-7/h3-6H,1-2H3,(H,23,24).
What are the key properties of 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 407.27 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-pyridin-4-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1302371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).