1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione

C12H14F2N4O3 — CID 135900031

IUPAC1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C12H14F2N4O3/c1-3-4-5-18-7-6(11(20)17(2)12(18)21)15-9(8(13)14)16-10(7)19/h8H,3-5H2,1-2H3,(H,15,16,19)
InChIKeyGSTCUUFMWJFUSN-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.52
Rot. Bonds4

About 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione

1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (PubChem CID 135900031) has the molecular formula C12H14F2N4O3 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
PubChem CID135900031
Molecular FormulaC12H14F2N4O3
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C12H14F2N4O3/c1-3-4-5-18-7-6(11(20)17(2)12(18)21)15-9(8(13)14)16-10(7)19/h8H,3-5H2,1-2H3,(H,15,16,19)
InChIKeyGSTCUUFMWJFUSN-UHFFFAOYSA-N
XLogP0.52
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (CID 135900031) is 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is CCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21.
What is the InChIKey of 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The InChIKey is GSTCUUFMWJFUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3/c1-3-4-5-18-7-6(11(20)17(2)12(18)21)15-9(8(13)14)16-10(7)19/h8H,3-5H2,1-2H3,(H,15,16,19).
What are the key properties of 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione has a molecular weight of 300.27 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 135900031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).