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

C14H12F2N4O3 — CID 166999490

IUPAC5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCOc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C=C(F)F
InChIInChI=1S/C14H12F2N4O3/c1-23-13-8(7-2-6(7)3-11(15)16)4-10(19-20-13)9-5-17-14(22)18-12(9)21/h3-7H,2H2,1H3,(H2,17,18,21,22)/t6-,7+/m1/s1
InChIKeyXQEAMPAJHGCKBW-RQJHMYQMSA-N
MW322.27 g/mol
LogP1.41
Rot. Bonds4

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

5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 166999490) has the molecular formula C14H12F2N4O3 and a molecular weight of 322.27 g/mol. Its IUPAC name is 5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID166999490
Molecular FormulaC14H12F2N4O3
Molecular Weight322.27 g/mol
Exact Mass322.09
IUPAC Name5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCOc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C=C(F)F
InChIInChI=1S/C14H12F2N4O3/c1-23-13-8(7-2-6(7)3-11(15)16)4-10(19-20-13)9-5-17-14(22)18-12(9)21/h3-7H,2H2,1H3,(H2,17,18,21,22)/t6-,7+/m1/s1
InChIKeyXQEAMPAJHGCKBW-RQJHMYQMSA-N
XLogP1.41
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 166999490) is 5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione is COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C=C(F)F.
What is the InChIKey of 5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is XQEAMPAJHGCKBW-RQJHMYQMSA-N. The full InChI is InChI=1S/C14H12F2N4O3/c1-23-13-8(7-2-6(7)3-11(15)16)4-10(19-20-13)9-5-17-14(22)18-12(9)21/h3-7H,2H2,1H3,(H2,17,18,21,22)/t6-,7+/m1/s1.
What are the key properties of 5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[(1S,2S)-2-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 322.27 g/mol, XLogP of 1.41, 4 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-(2,2-difluoroethenyl)cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166999490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).