3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one

C8H11N5O — CID 101239641

IUPAC3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one
SMILESO=C1C2NC=NC2NC2=NCCCN12
InChIInChI=1S/C8H11N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h4-6H,1-3H2,(H,9,12)(H,10,11)
InChIKeyAUDSEGQYWRCTPU-UHFFFAOYSA-N
MW193.21 g/mol
LogP-1.50
Rot. Bonds

About 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one

3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one (PubChem CID 101239641) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one.

Molecular Properties

Compound Name3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one
PubChem CID101239641
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one
SMILESO=C1C2NC=NC2NC2=NCCCN12
InChIInChI=1S/C8H11N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h4-6H,1-3H2,(H,9,12)(H,10,11)
InChIKeyAUDSEGQYWRCTPU-UHFFFAOYSA-N
XLogP-1.50
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one?
The IUPAC name of 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one (CID 101239641) is 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one.
What is the SMILES notation for 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one?
The canonical SMILES for 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one is O=C1C2NC=NC2NC2=NCCCN12.
What is the InChIKey of 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one?
The InChIKey is AUDSEGQYWRCTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h4-6H,1-3H2,(H,9,12)(H,10,11).
What are the key properties of 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one?
3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one has a molecular weight of 193.21 g/mol, XLogP of -1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,6,7,8,10a-hexahydro-1H-pyrimido[1,2-a]purin-10-one is sourced from PubChem (CID 101239641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).