ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine

C46H57N7O4S — CID 144870356

IUPACethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine
SMILESC=C(C)C(=O)c1ccc(OC)nc1-c1ncccn1.C=C(C)COCc1ccccc1-c1ncccn1.CC.CC.CC(C)COCc1sccc1-c1ncccn1
InChIInChI=1S/C15H16N2O.C14H13N3O2.C13H16N2OS.2C2H6/c1-12(2)10-18-11-13-6-3-4-7-14(13)15-16-8-5-9-17-15;1-9(2)13(18)10-5-6-11(19-3)17-12(10)14-15-7-4-8-16-14;1-10(2)8-16-9-12-11(4-7-17-12)13-14-5-3-6-15-13;2*1-2/h3-9H,1,10-11H2,2H3;4-8H,1H2,2-3H3;3-7,10H,8-9H2,1-2H3;2*1-2H3
InChIKeyALTPFZNRXHUQFX-UHFFFAOYSA-N
MW804.07 g/mol
LogP10.97
Rot. Bonds14

About ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine

ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine (PubChem CID 144870356) has the molecular formula C46H57N7O4S and a molecular weight of 804.07 g/mol. Its IUPAC name is ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine.

Molecular Properties

Compound Nameethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine
PubChem CID144870356
Molecular FormulaC46H57N7O4S
Molecular Weight804.07 g/mol
Exact Mass803.42
IUPAC Nameethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine
SMILESC=C(C)C(=O)c1ccc(OC)nc1-c1ncccn1.C=C(C)COCc1ccccc1-c1ncccn1.CC.CC.CC(C)COCc1sccc1-c1ncccn1
InChIInChI=1S/C15H16N2O.C14H13N3O2.C13H16N2OS.2C2H6/c1-12(2)10-18-11-13-6-3-4-7-14(13)15-16-8-5-9-17-15;1-9(2)13(18)10-5-6-11(19-3)17-12(10)14-15-7-4-8-16-14;1-10(2)8-16-9-12-11(4-7-17-12)13-14-5-3-6-15-13;2*1-2/h3-9H,1,10-11H2,2H3;4-8H,1H2,2-3H3;3-7,10H,8-9H2,1-2H3;2*1-2H3
InChIKeyALTPFZNRXHUQFX-UHFFFAOYSA-N
XLogP10.97
TPSA134.99 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.07
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine with MolForge

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Related Compounds

2-[5-(Furan-2-yl)-2-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-thiophen-2-ylphenyl]pyrazine
CID 141006425
2-[4-(Furan-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-3-thiophen-2-yl-2-pyridinyl]pyrimidine
CID 141524596
2,5-Dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2,6-dimethyl-1,2,3,4-tetrahydronaphthalene);2,5-dimethylthiophene;bis(1,2,3,7,8-pentamethylnaphthalene);1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;2,6,7,8-tetramethyl-1,2,3,4-tetrahydronaphthalene
CID 157142278
2-Methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
CID 157633645
1,4-Dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene
CID 158058270
1-(6-Methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one
CID 158710609
Methane;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
CID 159091064
5-(3-Methoxyphenyl)-2-(4-pyridinyl)-4-[1-(3-thienylcarbonyl)-4-piperidinyl]pyrimidine
CID 26357767
[4-[4-(2-Methylfuran-3-yl)-5-pyridin-4-ylpyrimidin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 92425396

Frequently Asked Questions

What is the IUPAC name of ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine?
The IUPAC name of ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine (CID 144870356) is ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine.
What is the SMILES notation for ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine?
The canonical SMILES for ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine is C=C(C)C(=O)c1ccc(OC)nc1-c1ncccn1.C=C(C)COCc1ccccc1-c1ncccn1.CC.CC.CC(C)COCc1sccc1-c1ncccn1.
What is the InChIKey of ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine?
The InChIKey is ALTPFZNRXHUQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.C14H13N3O2.C13H16N2OS.2C2H6/c1-12(2)10-18-11-13-6-3-4-7-14(13)15-16-8-5-9-17-15;1-9(2)13(18)10-5-6-11(19-3)17-12(10)14-15-7-4-8-16-14;1-10(2)8-16-9-12-11(4-7-17-12)13-14-5-3-6-15-13;2*1-2/h3-9H,1,10-11H2,2H3;4-8H,1H2,2-3H3;3-7,10H,8-9H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine?
ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine has a molecular weight of 804.07 g/mol, XLogP of 10.97, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(6-methoxy-2-pyrimidin-2-yl-3-pyridinyl)-2-methylprop-2-en-1-one;2-[2-(2-methylprop-2-enoxymethyl)phenyl]pyrimidine;2-[2-(2-methylpropoxymethyl)thiophen-3-yl]pyrimidine is sourced from PubChem (CID 144870356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).