1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione

C14H20N4O2S — CID 102456167

IUPAC1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCN1CC2CN(C)C(=O)N(C)C2(c2cccs2)N(C)C1=O
InChIInChI=1S/C14H20N4O2S/c1-15-8-10-9-16(2)13(20)18(4)14(10,17(3)12(15)19)11-6-5-7-21-11/h5-7,10H,8-9H2,1-4H3
InChIKeyZJQFITAMQFNCAV-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.51
Rot. Bonds1

About 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione

1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 102456167) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID102456167
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCN1CC2CN(C)C(=O)N(C)C2(c2cccs2)N(C)C1=O
InChIInChI=1S/C14H20N4O2S/c1-15-8-10-9-16(2)13(20)18(4)14(10,17(3)12(15)19)11-6-5-7-21-11/h5-7,10H,8-9H2,1-4H3
InChIKeyZJQFITAMQFNCAV-UHFFFAOYSA-N
XLogP1.51
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione (CID 102456167) is 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione is CN1CC2CN(C)C(=O)N(C)C2(c2cccs2)N(C)C1=O.
What is the InChIKey of 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is ZJQFITAMQFNCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-15-8-10-9-16(2)13(20)18(4)14(10,17(3)12(15)19)11-6-5-7-21-11/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione?
1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 308.41 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetramethyl-8a-thiophen-2-yl-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 102456167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).