1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione

C12H14F2N4O2 — CID 58187354

IUPAC1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)ncc21
InChIInChI=1S/C12H14F2N4O2/c1-3-4-5-18-7-6-15-10(9(13)14)16-8(7)11(19)17(2)12(18)20/h6,9H,3-5H2,1-2H3
InChIKeyBOMCPEJEMHNILE-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.23
Rot. Bonds4

About 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione

1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione (PubChem CID 58187354) has the molecular formula C12H14F2N4O2 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione
PubChem CID58187354
Molecular FormulaC12H14F2N4O2
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)ncc21
InChIInChI=1S/C12H14F2N4O2/c1-3-4-5-18-7-6-15-10(9(13)14)16-8(7)11(19)17(2)12(18)20/h6,9H,3-5H2,1-2H3
InChIKeyBOMCPEJEMHNILE-UHFFFAOYSA-N
XLogP1.23
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione (CID 58187354) is 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione is CCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)ncc21.
What is the InChIKey of 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione?
The InChIKey is BOMCPEJEMHNILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2/c1-3-4-5-18-7-6-15-10(9(13)14)16-8(7)11(19)17(2)12(18)20/h6,9H,3-5H2,1-2H3.
What are the key properties of 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione?
1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione has a molecular weight of 284.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58187354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).