5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione

C14H12N4O3 — CID 166999503

IUPAC5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESC#C[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1OC
InChIInChI=1S/C14H12N4O3/c1-3-7-4-8(7)9-5-11(17-18-13(9)21-2)10-6-15-14(20)16-12(10)19/h1,5-8H,4H2,2H3,(H2,15,16,19,20)/t7-,8-/m0/s1
InChIKeyUHSMNCUWOGPELG-YUMQZZPRSA-N
MW284.28 g/mol
LogP0.27
Rot. Bonds3

About 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 166999503) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID166999503
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESC#C[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1OC
InChIInChI=1S/C14H12N4O3/c1-3-7-4-8(7)9-5-11(17-18-13(9)21-2)10-6-15-14(20)16-12(10)19/h1,5-8H,4H2,2H3,(H2,15,16,19,20)/t7-,8-/m0/s1
InChIKeyUHSMNCUWOGPELG-YUMQZZPRSA-N
XLogP0.27
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 166999503) is 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione is C#C[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1OC.
What is the InChIKey of 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is UHSMNCUWOGPELG-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-3-7-4-8(7)9-5-11(17-18-13(9)21-2)10-6-15-14(20)16-12(10)19/h1,5-8H,4H2,2H3,(H2,15,16,19,20)/t7-,8-/m0/s1.
What are the key properties of 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 284.28 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166999503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).