2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one

C10H13N5O3 — CID 68578990

IUPAC2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=C1NCNc2nc(NCC3OCCO3)ncc21
InChIInChI=1S/C10H13N5O3/c16-9-6-3-11-10(15-8(6)13-5-14-9)12-4-7-17-1-2-18-7/h3,7H,1-2,4-5H2,(H,14,16)(H2,11,12,13,15)
InChIKeyGSECZEFXCZIVRZ-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.63
Rot. Bonds3

About 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one

2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 68578990) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID68578990
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=C1NCNc2nc(NCC3OCCO3)ncc21
InChIInChI=1S/C10H13N5O3/c16-9-6-3-11-10(15-8(6)13-5-14-9)12-4-7-17-1-2-18-7/h3,7H,1-2,4-5H2,(H,14,16)(H2,11,12,13,15)
InChIKeyGSECZEFXCZIVRZ-UHFFFAOYSA-N
XLogP-0.63
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 68578990) is 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is O=C1NCNc2nc(NCC3OCCO3)ncc21.
What is the InChIKey of 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is GSECZEFXCZIVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c16-9-6-3-11-10(15-8(6)13-5-14-9)12-4-7-17-1-2-18-7/h3,7H,1-2,4-5H2,(H,14,16)(H2,11,12,13,15).
What are the key properties of 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 251.25 g/mol, XLogP of -0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-ylmethylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 68578990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).