5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione

C13H11ClN4O2 — CID 169288703

IUPAC5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESC=C[C@@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1Cl
InChIInChI=1S/C13H11ClN4O2/c1-2-6-3-7(6)8-4-10(17-18-11(8)14)9-5-15-13(20)16-12(9)19/h2,4-7H,1,3H2,(H2,15,16,19,20)/t6-,7+/m1/s1
InChIKeyNIOLDHDUZYPTLY-RQJHMYQMSA-N
MW290.71 g/mol
LogP1.46
Rot. Bonds3

About 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 169288703) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID169288703
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC Name5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESC=C[C@@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1Cl
InChIInChI=1S/C13H11ClN4O2/c1-2-6-3-7(6)8-4-10(17-18-11(8)14)9-5-15-13(20)16-12(9)19/h2,4-7H,1,3H2,(H2,15,16,19,20)/t6-,7+/m1/s1
InChIKeyNIOLDHDUZYPTLY-RQJHMYQMSA-N
XLogP1.46
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 169288703) is 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is C=C[C@@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1Cl.
What is the InChIKey of 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is NIOLDHDUZYPTLY-RQJHMYQMSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c1-2-6-3-7(6)8-4-10(17-18-11(8)14)9-5-15-13(20)16-12(9)19/h2,4-7H,1,3H2,(H2,15,16,19,20)/t6-,7+/m1/s1.
What are the key properties of 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 290.71 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 169288703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).