3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile

C19H14ClN5O4 — CID 121355330

IUPAC3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCOc1nnc(C=O)cc1Cn1cnc(C)c(Oc2cc(Cl)cc(C#N)c2)c1=O
InChIInChI=1S/C19H14ClN5O4/c1-11-17(29-16-4-12(7-21)3-14(20)6-16)19(27)25(10-22-11)8-13-5-15(9-26)23-24-18(13)28-2/h3-6,9-10H,8H2,1-2H3
InChIKeyYBWNVWGQIXREHO-UHFFFAOYSA-N
MW411.81 g/mol
LogP2.53
Rot. Bonds6

About 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile (PubChem CID 121355330) has the molecular formula C19H14ClN5O4 and a molecular weight of 411.81 g/mol. Its IUPAC name is 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
PubChem CID121355330
Molecular FormulaC19H14ClN5O4
Molecular Weight411.81 g/mol
Exact Mass411.07
IUPAC Name3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCOc1nnc(C=O)cc1Cn1cnc(C)c(Oc2cc(Cl)cc(C#N)c2)c1=O
InChIInChI=1S/C19H14ClN5O4/c1-11-17(29-16-4-12(7-21)3-14(20)6-16)19(27)25(10-22-11)8-13-5-15(9-26)23-24-18(13)28-2/h3-6,9-10H,8H2,1-2H3
InChIKeyYBWNVWGQIXREHO-UHFFFAOYSA-N
XLogP2.53
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292
3-chloro-5-[1-[[5-(hydroxymethyl)-6-methoxypyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715200
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-[1-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 86715275
3-[4-(1,1-difluoroethyl)-1-[[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 162618164
3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
CID 121355291
3-chloro-5-[4-methyl-1-[(4-methyl-5-oxopyrazin-2-yl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile;3-chloro-5-[4-methyl-6-oxo-1-[(6-oxo-1H-pyrazin-3-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
CID 157300573
3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 160896989
3-chloro-5-[1-[[6-(difluoromethyl)-3-methoxy-1,2-dihydropyridazin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 144606174
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile (CID 121355330) is 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile is COc1nnc(C=O)cc1Cn1cnc(C)c(Oc2cc(Cl)cc(C#N)c2)c1=O.
What is the InChIKey of 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
The InChIKey is YBWNVWGQIXREHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O4/c1-11-17(29-16-4-12(7-21)3-14(20)6-16)19(27)25(10-22-11)8-13-5-15(9-26)23-24-18(13)28-2/h3-6,9-10H,8H2,1-2H3.
What are the key properties of 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile has a molecular weight of 411.81 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 121355330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).