7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione

C9H8F2N4O3 — CID 177214231

IUPAC7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione
SMILESCn1c(=O)c2c(=O)[nH]c(C(F)F)nc2n(C)c1=O
InChIInChI=1S/C9H8F2N4O3/c1-14-6-3(8(17)15(2)9(14)18)7(16)13-5(12-6)4(10)11/h4H,1-2H3,(H,12,13,16)
InChIKeyZMWWSJPDUXZDAF-UHFFFAOYSA-N
MW258.18 g/mol
LogP-0.74
Rot. Bonds1

About 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione

7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione (PubChem CID 177214231) has the molecular formula C9H8F2N4O3 and a molecular weight of 258.18 g/mol. Its IUPAC name is 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione.

Molecular Properties

Compound Name7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione
PubChem CID177214231
Molecular FormulaC9H8F2N4O3
Molecular Weight258.18 g/mol
Exact Mass258.06
IUPAC Name7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione
SMILESCn1c(=O)c2c(=O)[nH]c(C(F)F)nc2n(C)c1=O
InChIInChI=1S/C9H8F2N4O3/c1-14-6-3(8(17)15(2)9(14)18)7(16)13-5(12-6)4(10)11/h4H,1-2H3,(H,12,13,16)
InChIKeyZMWWSJPDUXZDAF-UHFFFAOYSA-N
XLogP-0.74
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrimido(4,5-d)pyrimidine-2,4,5(1H,3H,6H)-trione, 1,3,6,7-tetramethyl-
CID 3049073
3,7-Dimethyl-1,6-dihydropyrimido[4,5-d]pyrimidine-2,4,5-trione
CID 136659436
3-cyclopropyl-1,7-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione
CID 165179303
1-cyclopropyl-3,7-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione
CID 165179307
7-(dimethylamino)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione
CID 136702966

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione?
The IUPAC name of 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione (CID 177214231) is 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione.
What is the SMILES notation for 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione?
The canonical SMILES for 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione is Cn1c(=O)c2c(=O)[nH]c(C(F)F)nc2n(C)c1=O.
What is the InChIKey of 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione?
The InChIKey is ZMWWSJPDUXZDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O3/c1-14-6-3(8(17)15(2)9(14)18)7(16)13-5(12-6)4(10)11/h4H,1-2H3,(H,12,13,16).
What are the key properties of 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione?
7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione has a molecular weight of 258.18 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidine-2,4,5-trione is sourced from PubChem (CID 177214231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).