4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one

C9H13N3O4 — CID 136766526

IUPAC4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CC(O)C(O)C2)nc[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-16-7-8(10-4-11-9(7)15)12-2-5(13)6(14)3-12/h4-6,13-14H,2-3H2,1H3,(H,10,11,15)
InChIKeyNIKVELRMWFPXGJ-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.68
Rot. Bonds2

About 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one

4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136766526) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136766526
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CC(O)C(O)C2)nc[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-16-7-8(10-4-11-9(7)15)12-2-5(13)6(14)3-12/h4-6,13-14H,2-3H2,1H3,(H,10,11,15)
InChIKeyNIKVELRMWFPXGJ-UHFFFAOYSA-N
XLogP-1.68
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one (CID 136766526) is 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one is COc1c(N2CC(O)C(O)C2)nc[nH]c1=O.
What is the InChIKey of 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is NIKVELRMWFPXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-7-8(10-4-11-9(7)15)12-2-5(13)6(14)3-12/h4-6,13-14H,2-3H2,1H3,(H,10,11,15).
What are the key properties of 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one?
4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 227.22 g/mol, XLogP of -1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136766526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).