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

C9H13N5O4 — CID 68578969

IUPAC2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=C1NCNc2nc(NC(CO)C(O)O)ncc21
InChIInChI=1S/C9H13N5O4/c15-2-5(8(17)18)13-9-10-1-4-6(14-9)11-3-12-7(4)16/h1,5,8,15,17-18H,2-3H2,(H,12,16)(H2,10,11,13,14)
InChIKeyGQLGHDJBCHTRTM-UHFFFAOYSA-N
MW255.23 g/mol
LogP-2.33
Rot. Bonds4

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

2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 68578969) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID68578969
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=C1NCNc2nc(NC(CO)C(O)O)ncc21
InChIInChI=1S/C9H13N5O4/c15-2-5(8(17)18)13-9-10-1-4-6(14-9)11-3-12-7(4)16/h1,5,8,15,17-18H,2-3H2,(H,12,16)(H2,10,11,13,14)
InChIKeyGQLGHDJBCHTRTM-UHFFFAOYSA-N
XLogP-2.33
TPSA139.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.23
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 68578969) is 2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is O=C1NCNc2nc(NC(CO)C(O)O)ncc21.
What is the InChIKey of 2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is GQLGHDJBCHTRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c15-2-5(8(17)18)13-9-10-1-4-6(14-9)11-3-12-7(4)16/h1,5,8,15,17-18H,2-3H2,(H,12,16)(H2,10,11,13,14).
What are the key properties of 2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 255.23 g/mol, XLogP of -2.33, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 68578969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).