2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one

C10H10N4O2 — CID 168502745

IUPAC2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C10H10N4O2/c1-2-6-3-9(16)14(5-6)7-4-8(15)13-10(11)12-7/h1,4,6H,3,5H2,(H3,11,12,13,15)
InChIKeyNHNWEHGDGWBIQH-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.66
Rot. Bonds1

About 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one

2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 168502745) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID168502745
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C10H10N4O2/c1-2-6-3-9(16)14(5-6)7-4-8(15)13-10(11)12-7/h1,4,6H,3,5H2,(H3,11,12,13,15)
InChIKeyNHNWEHGDGWBIQH-UHFFFAOYSA-N
XLogP-0.66
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 168502745) is 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one is C#CC1CC(=O)N(c2cc(=O)[nH]c(N)n2)C1.
What is the InChIKey of 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is NHNWEHGDGWBIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-2-6-3-9(16)14(5-6)7-4-8(15)13-10(11)12-7/h1,4,6H,3,5H2,(H3,11,12,13,15).
What are the key properties of 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 218.22 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 168502745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).