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

C35H26Cl2N10O6 — CID 157300573

IUPAC3-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
SMILESCc1ncn(Cc2c[nH]c(=O)cn2)c(=O)c1Oc1cc(Cl)cc(C#N)c1.Cc1ncn(Cc2cn(C)c(=O)cn2)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C18H14ClN5O3.C17H12ClN5O3/c1-11-17(27-15-4-12(6-20)3-13(19)5-15)18(26)24(10-22-11)9-14-8-23(2)16(25)7-21-14;1-10-16(26-14-3-11(5-19)2-12(18)4-14)17(25)23(9-22-10)8-13-6-21-15(24)7-20-13/h3-5,7-8,10H,9H2,1-2H3;2-4,6-7,9H,8H2,1H3,(H,21,24)
InChIKeyBBVVPIZKJPXSHW-UHFFFAOYSA-N
MW753.56 g/mol
LogP4.01
Rot. Bonds8

About 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

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 (PubChem CID 157300573) has the molecular formula C35H26Cl2N10O6 and a molecular weight of 753.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID157300573
Molecular FormulaC35H26Cl2N10O6
Molecular Weight753.56 g/mol
Exact Mass752.14
IUPAC Name3-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
SMILESCc1ncn(Cc2c[nH]c(=O)cn2)c(=O)c1Oc1cc(Cl)cc(C#N)c1.Cc1ncn(Cc2cn(C)c(=O)cn2)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C18H14ClN5O3.C17H12ClN5O3/c1-11-17(27-15-4-12(6-20)3-13(19)5-15)18(26)24(10-22-11)9-14-8-23(2)16(25)7-21-14;1-10-16(26-14-3-11(5-19)2-12(18)4-14)17(25)23(9-22-10)8-13-6-21-15(24)7-20-13/h3-5,7-8,10H,9H2,1-2H3;2-4,6-7,9H,8H2,1H3,(H,21,24)
InChIKeyBBVVPIZKJPXSHW-UHFFFAOYSA-N
XLogP4.01
TPSA216.46 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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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-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355330
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-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
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-[6-oxo-1-[[6-oxo-5-(2,2,2-trifluoroacetyl)-1H-pyridazin-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121121
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 166979887
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncn(Cc2c[nH]c(=O)cn2)c(=O)c1Oc1cc(Cl)cc(C#N)c1.Cc1ncn(Cc2cn(C)c(=O)cn2)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 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?
The InChIKey is BBVVPIZKJPXSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3.C17H12ClN5O3/c1-11-17(27-15-4-12(6-20)3-13(19)5-15)18(26)24(10-22-11)9-14-8-23(2)16(25)7-21-14;1-10-16(26-14-3-11(5-19)2-12(18)4-14)17(25)23(9-22-10)8-13-6-21-15(24)7-20-13/h3-5,7-8,10H,9H2,1-2H3;2-4,6-7,9H,8H2,1H3,(H,21,24).
What are the key properties of 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?
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 has a molecular weight of 753.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157300573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).