6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one

C6H8N4O — CID 118164537

IUPAC6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=C1NCNC2N=CNC=C12
InChIInChI=1S/C6H8N4O/c11-6-4-1-7-2-8-5(4)9-3-10-6/h1-2,5,9H,3H2,(H,7,8)(H,10,11)
InChIKeyQPPBHRXPBHYBSN-UHFFFAOYSA-N
MW152.16 g/mol
LogP-1.50
Rot. Bonds

About 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one

6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118164537) has the molecular formula C6H8N4O and a molecular weight of 152.16 g/mol. Its IUPAC name is 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID118164537
Molecular FormulaC6H8N4O
Molecular Weight152.16 g/mol
Exact Mass152.07
IUPAC Name6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=C1NCNC2N=CNC=C12
InChIInChI=1S/C6H8N4O/c11-6-4-1-7-2-8-5(4)9-3-10-6/h1-2,5,9H,3H2,(H,7,8)(H,10,11)
InChIKeyQPPBHRXPBHYBSN-UHFFFAOYSA-N
XLogP-1.50
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.16
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one (CID 118164537) is 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one is O=C1NCNC2N=CNC=C12.
What is the InChIKey of 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is QPPBHRXPBHYBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O/c11-6-4-1-7-2-8-5(4)9-3-10-6/h1-2,5,9H,3H2,(H,7,8)(H,10,11).
What are the key properties of 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one?
6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 152.16 g/mol, XLogP of -1.50, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,8a-tetrahydro-3H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118164537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).