5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione

C21H17F2N5O2 — CID 162433975

IUPAC5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1-c1ccn(Cc2ccc(C(F)F)cc2)c1
InChIInChI=1S/C21H17F2N5O2/c1-12-16(8-18(27-26-12)17-9-24-21(30)25-20(17)29)15-6-7-28(11-15)10-13-2-4-14(5-3-13)19(22)23/h2-9,11,19H,10H2,1H3,(H2,24,25,29,30)
InChIKeyDGKLEEDEPOMFDO-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.28
Rot. Bonds5

About 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 162433975) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID162433975
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1-c1ccn(Cc2ccc(C(F)F)cc2)c1
InChIInChI=1S/C21H17F2N5O2/c1-12-16(8-18(27-26-12)17-9-24-21(30)25-20(17)29)15-6-7-28(11-15)10-13-2-4-14(5-3-13)19(22)23/h2-9,11,19H,10H2,1H3,(H2,24,25,29,30)
InChIKeyDGKLEEDEPOMFDO-UHFFFAOYSA-N
XLogP3.28
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 162433975) is 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione is Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1-c1ccn(Cc2ccc(C(F)F)cc2)c1.
What is the InChIKey of 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is DGKLEEDEPOMFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-12-16(8-18(27-26-12)17-9-24-21(30)25-20(17)29)15-6-7-28(11-15)10-13-2-4-14(5-3-13)19(22)23/h2-9,11,19H,10H2,1H3,(H2,24,25,29,30).
What are the key properties of 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 409.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[[4-(difluoromethyl)phenyl]methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 162433975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).