1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione

C14H20N4O5 — CID 540362

IUPAC1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCC(=O)N1C(=O)NC2C(C1C)C(C)N(C(C)=O)C(=O)N2C(C)=O
InChIInChI=1S/C14H20N4O5/c1-6-11-7(2)17(9(4)20)14(23)18(10(5)21)12(11)15-13(22)16(6)8(3)19/h6-7,11-12H,1-5H3,(H,15,22)
InChIKeyQUPHUDGQVVFKLH-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.11
Rot. Bonds

About 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione

1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 540362) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID540362
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCC(=O)N1C(=O)NC2C(C1C)C(C)N(C(C)=O)C(=O)N2C(C)=O
InChIInChI=1S/C14H20N4O5/c1-6-11-7(2)17(9(4)20)14(23)18(10(5)21)12(11)15-13(22)16(6)8(3)19/h6-7,11-12H,1-5H3,(H,15,22)
InChIKeyQUPHUDGQVVFKLH-UHFFFAOYSA-N
XLogP0.11
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione (CID 540362) is 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione is CC(=O)N1C(=O)NC2C(C1C)C(C)N(C(C)=O)C(=O)N2C(C)=O.
What is the InChIKey of 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is QUPHUDGQVVFKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-6-11-7(2)17(9(4)20)14(23)18(10(5)21)12(11)15-13(22)16(6)8(3)19/h6-7,11-12H,1-5H3,(H,15,22).
What are the key properties of 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 324.34 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-triacetyl-4,5-dimethyl-4a,5,8,8a-tetrahydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 540362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).