(6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C10H10N4O2 — CID 178137588

IUPAC(6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESC#C[C@@H]1C[C@@H](C(N)=O)n2c1ncc(N)c2=O
InChIInChI=1S/C10H10N4O2/c1-2-5-3-7(8(12)15)14-9(5)13-4-6(11)10(14)16/h1,4-5,7H,3,11H2,(H2,12,15)/t5-,7+/m1/s1
InChIKeyRIJSUOXSFIAOBP-VDTYLAMSSA-N
MW218.22 g/mol
LogP-1.03
Rot. Bonds1

About (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178137588) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID178137588
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name(6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESC#C[C@@H]1C[C@@H](C(N)=O)n2c1ncc(N)c2=O
InChIInChI=1S/C10H10N4O2/c1-2-5-3-7(8(12)15)14-9(5)13-4-6(11)10(14)16/h1,4-5,7H,3,11H2,(H2,12,15)/t5-,7+/m1/s1
InChIKeyRIJSUOXSFIAOBP-VDTYLAMSSA-N
XLogP-1.03
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 140657439
4-oxo-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 169967780
(6S)-4-oxo-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 169967781
(6S)-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 171655027
(6S,8S)-3-amino-6-(aminomethyl)-8-methyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 142846945

Frequently Asked Questions

What is the IUPAC name of (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178137588) is (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is C#C[C@@H]1C[C@@H](C(N)=O)n2c1ncc(N)c2=O.
What is the InChIKey of (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is RIJSUOXSFIAOBP-VDTYLAMSSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-2-5-3-7(8(12)15)14-9(5)13-4-6(11)10(14)16/h1,4-5,7H,3,11H2,(H2,12,15)/t5-,7+/m1/s1.
What are the key properties of (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
(6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 218.22 g/mol, XLogP of -1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S)-3-amino-8-ethynyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178137588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).